NP-MRD: Showing NP-Card for 16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione (NP0254621)

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Record Information

Version

2.0

Created at

2022-09-07 18:50:32 UTC

Updated at

2022-09-07 18:50:33 UTC

NP-MRD ID

NP0254621

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione

Description

16''-Hydroxy-3',9'a-dihydro-1'H-dispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]Heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Based on a literature review very few articles have been published on 16''-hydroxy-3',9'a-dihydro-1'H-dispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]Heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220502D          

 33 40  0  0  0  0            999 V2000
   10.0112    0.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2479    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    0.1157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035   -2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456   -1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104   -0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    0.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    1.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    1.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656    1.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945    1.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770    1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -0.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9168    0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297    1.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0524    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1998    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 18 28  1  0  0  0  0
 12 28  1  0  0  0  0
 10 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

     RDKit          3D

 52 59  0  0  0  0  0  0  0  0999 V2000
   -4.7440   -0.2531   -1.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -0.1049   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338    1.0125   -0.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    2.2200    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705    3.0402    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980    4.1932    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256    4.5194    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    3.7260    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    2.5681    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    1.5017    0.3880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5313    0.4332    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    0.0833    1.9265 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4783    1.2889    2.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    1.3321    3.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    2.2365    1.7185 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    2.0333    0.2774 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4025    2.0335   -0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    0.6274    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    0.3139   -0.8872 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -0.9696   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -1.2849   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -2.5825   -2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -3.5742   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -3.2507   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -1.9607   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -1.5775    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -2.5103    1.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -0.3249    0.9138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    0.8742   -0.8088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2314   -0.5188   -0.9091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -1.0217   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -1.5912   -2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -2.4735   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    2.7619    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176    4.8388    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    5.4177    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    3.9237    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.7036    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -0.5167    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -0.6863    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    0.4310    4.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    2.7167   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -0.5155   -2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -2.7932   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -4.5722   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -4.0191    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    1.3736   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -0.6852   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -1.4728   -3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -1.7533   -3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542   -3.1337   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959   -2.9074   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 10 11  1  0
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 28 26  1  0
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 21 20  2  0
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 32 33  1  0
 31  2  1  0
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  2  3  1  0
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  7  8  1  0
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 18 28  1  0
  3 29  1  0
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 32 50  1  0
 33 51  1  0
 33 52  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
M  END


  Mrv1652309072220502D          

 33 40  0  0  0  0            999 V2000
   10.0112    0.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2479    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    0.1157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035   -2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456   -1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104   -0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    0.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    1.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    1.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656    1.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945    1.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770    1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -0.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9168    0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297    1.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0524    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1998    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 18 28  1  0  0  0  0
 12 28  1  0  0  0  0
 10 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254621

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=NC2OC3(CC1N1C(=O)C4=CC=CC=C4N=C21)C1NC2(CC2)C(=O)N1C1=CC=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C24H19N5O4/c30-18-16-11-24(13-6-2-4-8-15(13)29-21(24)27-23(9-10-23)22(29)32)33-19(26-18)17-25-14-7-3-1-5-12(14)20(31)28(16)17/h1-8,16,19,21,27H,9-11H2,(H,26,30)

> <INCHI_KEY>
HMOZULVKWBXSPA-UHFFFAOYSA-N

> <FORMULA>
C24H19N5O4

> <MOLECULAR_WEIGHT>
441.447

> <EXACT_MASS>
441.143704112

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.707442683757336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16''-hydroxy-3',9'a-dihydro-1'H-dispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione

> <JCHEM_LOGP>
1.1149856015919202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.44200497595805

> <JCHEM_PKA_STRONGEST_BASIC>
4.253507771270646

> <JCHEM_POLAR_SURFACE_AREA>
106.83

> <JCHEM_REFRACTIVITY>
115.98019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0      18.688   0.441   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.263   1.025   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      15.953   0.216   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      15.368  -1.209   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.037  -2.596   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.169  -3.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.633  -3.754   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.965  -2.366   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.833  -1.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.468   0.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.323  -0.628   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.804  -0.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.975   0.801   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.489   1.207   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      11.412   1.868   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.117   2.826   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.376   1.940   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.638   2.395   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.696   3.613   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.170   3.406   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.228   4.625   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.702   4.418   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.118   2.993   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.060   1.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.586   1.981   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.528   0.763   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.944  -0.662   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      10.054   0.970   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      14.778   1.212   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      15.362   2.637   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      16.898   2.522   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.173   4.037   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.348   3.041   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   17   29                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   10                                                       
CONECT   18   16   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   18   12                                                  
CONECT   29   10    3   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30    2   32   33                                             
CONECT   32   31   33                                                       
CONECT   33   32   31                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₁₉N₅O₄

Average Mass

441.4470 Da

Monoisotopic Mass

441.14370 Da

IUPAC Name

16''-hydroxy-3',9'a-dihydro-1'H-dispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione

Traditional Name

16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione

CAS Registry Number

Not Available

SMILES

OC1=NC2OC3(CC1N1C(=O)C4=CC=CC=C4N=C21)C1NC2(CC2)C(=O)N1C1=CC=CC=C31

InChI Identifier

InChI=1S/C24H19N5O4/c30-18-16-11-24(13-6-2-4-8-15(13)29-21(24)27-23(9-10-23)22(29)32)33-19(26-18)17-25-14-7-3-1-5-12(14)20(31)28(16)17/h1-8,16,19,21,27H,9-11H2,(H,26,30)

InChI Key

HMOZULVKWBXSPA-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Alpha-amino acid or derivatives
Indole or derivatives
Pyrimidone
Meta-oxazepine
Benzenoid
Pyrimidine
Imidazolidinone
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Imidazolidine
Lactam
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	1.11	ChemAxon
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	4.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	115.98 m³·mol⁻¹	ChemAxon
Polarizability	43.71 Å³	ChemAxon
Number of Rings	8	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162815992

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione (NP0254621)

MOL for NP0254621 (16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione)

3D MOL for NP0254621 (16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione)

3D SDF for NP0254621 (16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione)

3D-SDF for NP0254621 (16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione)

PDB for NP0254621 (16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione)

3D PDB for NP0254621 (16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione)

SMILES for NP0254621 (16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione)

INCHI for NP0254621 (16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione)

Structure for NP0254621 (16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione)

3D Structure for NP0254621 (16''-hydroxy-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione)