NP-MRD: Showing NP-Card for Aniquinazoline D (NP0011963)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 21:29:13 UTC

Updated at

2021-07-15 17:10:27 UTC

NP-MRD ID

NP0011963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aniquinazoline D

Provided By

NPAtlas

Description

(1S,10S,13R,15S)-1-hydroxy-13-(4-oxo-3,4-dihydroquinazolin-3-yl)-10-(propan-2-yl)-8,11-diazatetracyclo[6.6.1.0²,⁷.0¹¹,¹⁵]Pentadeca-2,4,6-triene-9,12-dione belongs to the class of organic compounds known as pyridoindolones. These are pyridoindoles with a structure that contains an indole moiety bearing a ketone. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Aniquinazoline D is found in Aspergillus. Based on a literature review very few articles have been published on (1S,10S,13R,15S)-1-hydroxy-13-(4-oxo-3,4-dihydroquinazolin-3-yl)-10-(propan-2-yl)-8,11-diazatetracyclo[6.6.1.0²,⁷.0¹¹,¹⁵]Pentadeca-2,4,6-triene-9,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117003D          

 54 59  0  0  0  0            999 V2000
   -2.0035    2.1314   -2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    3.0076   -0.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4913    3.7883   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    2.2270    0.3845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4360    1.2876    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    1.4502    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    0.0469    0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -1.3564    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -2.0565    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -3.4233    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -4.0703    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -3.3733    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -2.0038    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.9811    1.3858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1403   -1.1670    2.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -0.9912    0.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9978    0.2059    0.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2468    0.1181   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.5497   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    0.4452   -2.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -0.1067   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -0.2055   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0575   -0.7727   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -1.2329   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -1.1322    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.5642   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -0.4389    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -0.8747    1.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.3724    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    2.3641   -0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    1.3516    0.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    0.3206    1.5117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9604    2.0751   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    2.5644   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    1.0735   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    3.7519   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201    4.7095   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    3.1352   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    4.0719   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    2.9304    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379   -1.5240    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -3.9547    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -5.1377    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -3.8783    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.0076    3.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -1.9402    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -0.8624   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    0.2635    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    0.9984   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    0.1589   -3.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208   -0.8473   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115   -1.6771    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -1.5008    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.6818    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31  4  1  0  0  0  0
 32  7  1  0  0  0  0
 13  8  1  0  0  0  0
 32 14  1  0  0  0  0
 27 18  1  0  0  0  0
 26 21  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  1  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  1  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  1  0  0  0
 19 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 32 54  1  1  0  0  0
M  END

     RDKit          3D

 54 59  0  0  0  0  0  0  0  0999 V2000
   -2.0035    2.1314   -2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    3.0076   -0.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4913    3.7883   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    2.2270    0.3845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4360    1.2876    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    1.4502    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    0.0469    0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -1.3564    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -2.0565    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -3.4233    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -4.0703    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -3.3733    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -2.0038    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.9811    1.3858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1403   -1.1670    2.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -0.9912    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    0.2059    0.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2468    0.1181   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.5497   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    0.4452   -2.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -0.1067   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -0.2055   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0575   -0.7727   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -1.2329   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -1.1322    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.5642   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -0.4389    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -0.8747    1.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.3724    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    2.3641   -0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    1.3516    0.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    0.3206    1.5117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9604    2.0751   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    2.5644   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    1.0735   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    3.7519   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201    4.7095   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    3.1352   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    4.0719   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    2.9304    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379   -1.5240    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -3.9547    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -5.1377    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -3.8783    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.0076    3.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -1.9402    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -0.8624   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    0.2635    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    0.9984   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    0.1589   -3.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208   -0.8473   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115   -1.6771    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -1.5008    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.6818    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31  4  1  0
 32  7  1  0
 13  8  1  0
 32 14  1  0
 27 18  1  0
 26 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  1
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  1
 19 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 32 54  1  1
M  END


  Mrv1652306242117003D          

 54 59  0  0  0  0            999 V2000
   -2.0035    2.1314   -2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    3.0076   -0.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4913    3.7883   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    2.2270    0.3845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4360    1.2876    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    1.4502    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    0.0469    0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -1.3564    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -2.0565    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -3.4233    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -4.0703    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -3.3733    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -2.0038    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.9811    1.3858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1403   -1.1670    2.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -0.9912    0.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9978    0.2059    0.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2468    0.1181   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.5497   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    0.4452   -2.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -0.1067   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -0.2055   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0575   -0.7727   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -1.2329   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -1.1322    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.5642   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -0.4389    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -0.8747    1.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.3724    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    2.3641   -0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    1.3516    0.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    0.3206    1.5117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9604    2.0751   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    2.5644   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    1.0735   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    3.7519   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201    4.7095   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    3.1352   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    4.0719   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    2.9304    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379   -1.5240    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -3.9547    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -5.1377    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -3.8783    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.0076    3.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -1.9402    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -0.8624   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    0.2635    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    0.9984   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    0.1589   -3.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208   -0.8473   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115   -1.6771    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -1.5008    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.6818    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31  4  1  0  0  0  0
 32  7  1  0  0  0  0
 13  8  1  0  0  0  0
 32 14  1  0  0  0  0
 27 18  1  0  0  0  0
 26 21  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  1  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  1  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  1  0  0  0
 19 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 32 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0011963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C3=C([H])C([H])=C([H])C([H])=C3N3C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N4C([H])=NC5=C([H])C([H])=C([H])C([H])=C5C4=O)C1([H])[H])[C@]23[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4O4/c1-13(2)19-22(31)27-17-10-6-4-8-15(17)24(32)11-18(21(30)28(19)23(24)27)26-12-25-16-9-5-3-7-14(16)20(26)29/h3-10,12-13,18-19,23,32H,11H2,1-2H3/t18-,19+,23-,24+/m1/s1

> <INCHI_KEY>
NBKVRNRJWWLJKF-LZFFWASXSA-N

> <FORMULA>
C24H22N4O4

> <MOLECULAR_WEIGHT>
430.464

> <EXACT_MASS>
430.164105204

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.14231244142483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10S,13R,15S)-1-hydroxy-13-(4-oxo-3,4-dihydroquinazolin-3-yl)-10-(propan-2-yl)-8,11-diazatetracyclo[6.6.1.0^{2,7}.0^{11,15}]pentadeca-2,4,6-triene-9,12-dione

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.598826706666667

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.275769778423793

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.879491024934403

> <JCHEM_PKA_STRONGEST_BASIC>
2.735950659090904

> <JCHEM_POLAR_SURFACE_AREA>
93.52

> <JCHEM_REFRACTIVITY>
116.28059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10S,13R,15S)-1-hydroxy-10-isopropyl-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.0^{2,7}.0^{11,15}]pentadeca-2,4,6-triene-9,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 59  0  0  0  0  0  0  0  0999 V2000
   -2.0035    2.1314   -2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    3.0076   -0.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4913    3.7883   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    2.2270    0.3845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4360    1.2876    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    1.4502    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    0.0469    0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -1.3564    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -2.0565    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -3.4233    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -4.0703    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -3.3733    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -2.0038    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.9811    1.3858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1403   -1.1670    2.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -0.9912    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    0.2059    0.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2468    0.1181   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.5497   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    0.4452   -2.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -0.1067   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -0.2055   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0575   -0.7727   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -1.2329   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -1.1322    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.5642   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -0.4389    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -0.8747    1.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.3724    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    2.3641   -0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    1.3516    0.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    0.3206    1.5117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9604    2.0751   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    2.5644   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    1.0735   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    3.7519   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201    4.7095   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    3.1352   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    4.0719   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    2.9304    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379   -1.5240    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -3.9547    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -5.1377    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -3.8783    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.0076    3.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -1.9402    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -0.8624   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    0.2635    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    0.9984   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    0.1589   -3.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208   -0.8473   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115   -1.6771    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -1.5008    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.6818    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31  4  1  0
 32  7  1  0
 13  8  1  0
 32 14  1  0
 27 18  1  0
 26 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  1
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  1
 19 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 32 54  1  1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.003   2.131  -2.097  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.201   3.008  -0.901  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.491   3.788  -1.056  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.314   2.227   0.385  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.436   1.288   0.393  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.625   1.450   0.068  0.00  0.00           O+0
HETATM    7  N   UNK     0      -2.920   0.047   0.871  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.105  -1.356   1.001  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.305  -2.057   0.853  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.340  -3.423   1.005  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.165  -4.070   1.303  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.988  -3.373   1.447  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.924  -2.004   1.301  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.879  -0.981   1.386  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.140  -1.167   2.553  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.096  -0.991   0.229  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.998   0.206   0.413  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.247   0.118  -0.253  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.497   0.550  -1.501  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.699   0.445  -2.092  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.755  -0.107  -1.470  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.989  -0.206  -2.098  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.058  -0.773  -1.446  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.855  -1.233  -0.160  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.623  -1.132   0.462  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.545  -0.564  -0.185  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.289  -0.439   0.392  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.168  -0.875   1.560  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.173   1.372   0.073  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.496   2.364  -0.602  0.00  0.00           O+0
HETATM   31  N   UNK     0      -1.147   1.352   0.584  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.619   0.321   1.512  0.00  0.00           C+0
HETATM   33  H   UNK     0      -2.960   2.075  -2.688  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.229   2.564  -2.772  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.776   1.073  -1.825  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.387   3.752  -0.858  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.320   4.710  -1.673  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.241   3.135  -1.506  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.822   4.072  -0.032  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.362   2.930   1.238  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.238  -1.524   0.614  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.284  -3.955   0.886  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.171  -5.138   1.426  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.050  -3.878   1.685  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.701  -1.008   3.357  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.613  -1.940   0.187  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.479  -0.862  -0.711  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.189   0.264   1.527  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.710   0.998  -2.058  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.142   0.159  -3.111  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.021  -0.847  -1.942  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.712  -1.677   0.336  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.508  -1.501   1.458  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.759   0.682   2.532  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4   36                                             
CONECT    3    2   37   38   39                                             
CONECT    4    2    5   31   40                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   32                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   42                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15   16   32                                             
CONECT   15   14   45                                                       
CONECT   16   14   17   46   47                                             
CONECT   17   16   18   29   48                                             
CONECT   18   17   19   27                                                  
CONECT   19   18   20   49                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   50                                                  
CONECT   23   22   24   51                                                  
CONECT   24   23   25   52                                                  
CONECT   25   24   26   53                                                  
CONECT   26   25   27   21                                                  
CONECT   27   26   28   18                                                  
CONECT   28   27                                                            
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32    4                                                  
CONECT   32   31    7   14   54                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   32                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

RDKit          3D

54 59  0  0  0  0  0  0  0  0999 V2000
   -2.0035    2.1314   -2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    3.0076   -0.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4913    3.7883   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    2.2270    0.3845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4360    1.2876    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    1.4502    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    0.0469    0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -1.3564    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -2.0565    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -3.4233    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -4.0703    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -3.3733    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -2.0038    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.9811    1.3858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1403   -1.1670    2.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -0.9912    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    0.2059    0.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2468    0.1181   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.5497   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    0.4452   -2.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -0.1067   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -0.2055   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0575   -0.7727   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -1.2329   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -1.1322    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.5642   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -0.4389    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -0.8747    1.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.3724    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    2.3641   -0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    1.3516    0.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    0.3206    1.5117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9604    2.0751   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    2.5644   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    1.0735   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    3.7519   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201    4.7095   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    3.1352   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    4.0719   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    2.9304    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379   -1.5240    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -3.9547    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -5.1377    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -3.8783    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.0076    3.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -1.9402    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -0.8624   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    0.2635    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    0.9984   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    0.1589   -3.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208   -0.8473   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115   -1.6771    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -1.5008    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.6818    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31  4  1  0
 32  7  1  0
 13  8  1  0
 32 14  1  0
 27 18  1  0
 26 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  1
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  1
 19 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 32 54  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₂₂N₄O₄

Average Mass

430.4640 Da

Monoisotopic Mass

430.16411 Da

IUPAC Name

(1S,10S,13R,15S)-1-hydroxy-13-(4-oxo-3,4-dihydroquinazolin-3-yl)-10-(propan-2-yl)-8,11-diazatetracyclo[6.6.1.0^{2,7}.0^{11,15}]pentadeca-2,4,6-triene-9,12-dione

Traditional Name

(1S,10S,13R,15S)-1-hydroxy-10-isopropyl-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.0^{2,7}.0^{11,15}]pentadeca-2,4,6-triene-9,12-dione

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N2[C@H]3N(C1=O)C1=CC=CC=C1[C@@]3(O)C[C@@H](N1C=NC3=CC=CC=C3C1=O)C2=O

InChI Identifier

InChI=1S/C24H22N4O4/c1-13(2)19-22(31)27-17-10-6-4-8-15(17)24(32)11-18(21(30)28(19)23(24)27)26-12-25-16-9-5-3-7-14(16)20(26)29/h3-10,12-13,18-19,23,32H,11H2,1-2H3/t18-,19+,23-,24+/m1/s1

InChI Key

NBKVRNRJWWLJKF-LZFFWASXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus	NPAtlas	23880937

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridoindolones. These are pyridoindoles with a structure that contains an indole moiety bearing a ketone. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Pyridoindolones

Alternative Parents

Substituents

Pyridoindolone
Alpha-carboline
Diazanaphthalene
Quinazoline
Alpha-amino acid or derivatives
Indole
Imidazopyridine
Pyrimidone
Piperidinone
Delta-lactam
Benzenoid
Pyrimidine
Pyridine
Piperidine
Imidazolidinone
Heteroaromatic compound
Tertiary carboxylic acid amide
Tertiary alcohol
Imidazolidine
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.31	ALOGPS
logP	1.6	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.88	ChemAxon
pKa (Strongest Basic)	2.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	116.28 m³·mol⁻¹	ChemAxon
Polarizability	45.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007157

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585106

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aniquinazoline D (NP0011963)

MOL for NP0011963 (Aniquinazoline D)

3D MOL for NP0011963 (Aniquinazoline D)

3D SDF for NP0011963 (Aniquinazoline D)

3D-SDF for NP0011963 (Aniquinazoline D)

PDB for NP0011963 (Aniquinazoline D)

3D PDB for NP0011963 (Aniquinazoline D)

SMILES for NP0011963 (Aniquinazoline D)

INCHI for NP0011963 (Aniquinazoline D)

Structure for NP0011963 (Aniquinazoline D)

3D Structure for NP0011963 (Aniquinazoline D)