NP-MRD: Showing NP-Card for (4s,7s)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one (NP0285903)

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Record Information

Version

2.0

Created at

2022-09-09 14:16:08 UTC

Updated at

2022-09-09 14:16:08 UTC

NP-MRD ID

NP0285903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,7s)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one

Description

(4S,7S)-7-benzyl-6-hydroxy-4-methoxy-4-(propan-2-yl)-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]Pentadeca-1(10),2,5,11,13-pentaen-9-one belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on (4S,7S)-7-benzyl-6-hydroxy-4-methoxy-4-(propan-2-yl)-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]Pentadeca-1(10),2,5,11,13-pentaen-9-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092216162D          

 29 32  0  0  1  0            999 V2000
    5.1993    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3262    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8565   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 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
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 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
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.2829   -3.4331    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -2.1284    1.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140   -1.6846    0.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7495   -2.5910   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -2.5764    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -2.0052   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -1.7826   -0.9436 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -0.8369   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -1.0730   -2.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    0.4774   -0.6320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9853    0.6671    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    0.5264    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    1.6001   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    1.4508   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    0.2251   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773   -0.8714    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -0.7042    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    0.7170   -0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -0.2855    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.0353    0.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531    1.2086    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    2.2607    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    1.9755   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    2.9773   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    3.6891    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    4.3263    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    3.7177    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679    2.4308    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    1.2918    0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911   -3.7796    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956   -4.1229    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -3.6442    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -3.5910   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -2.1462    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -3.6198    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -1.9688    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -2.8066   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -1.3672   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -1.4676   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -1.8074   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    1.2644   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -0.0704    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    1.6589    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    2.5797   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    2.3099   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968    0.0792   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -1.8272    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -1.5951    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    4.3330    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868    5.3961    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375    4.3988    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114    2.2600    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 23  1  0
 23 24  2  0
 23 22  1  0
 22 21  2  0
 21 29  1  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 26 25  2  0
 21 20  1  0
 20 19  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
 19  3  1  0
 17 12  1  0
 19 18  1  0
 25 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  9 40  1  0
 10 41  1  6
 11 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 28 52  1  0
 27 51  1  0
 26 50  1  0
 25 49  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
M  END


  Mrv1652309092216162D          

 29 32  0  0  1  0            999 V2000
    5.1993    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3262    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8565   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 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
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 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
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@]1(N=C(O)[C@H](CC2=CC=CC=C2)N2C(=O)C3=C(OC=CC=C3)N=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O4/c1-14(2)22(28-3)21-23-19-16(11-7-8-12-29-19)20(27)25(21)17(18(26)24-22)13-15-9-5-4-6-10-15/h4-12,14,17H,13H2,1-3H3,(H,24,26)/t17-,22-/m0/s1

> <INCHI_KEY>
VEXWEGMVYLZHTN-JTSKRJEESA-N

> <FORMULA>
C22H23N3O4

> <MOLECULAR_WEIGHT>
393.443

> <EXACT_MASS>
393.168856233

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97244284067655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,7S)-7-benzyl-6-hydroxy-4-methoxy-4-(propan-2-yl)-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,5,11,13-pentaen-9-one

> <JCHEM_LOGP>
4.012894324333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.245423686719975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3607622801793875

> <JCHEM_POLAR_SURFACE_AREA>
83.72

> <JCHEM_REFRACTIVITY>
119.0306

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7S)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,5,11,13-pentaen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       9.705   3.222   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.189   3.490   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.199   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.209   3.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.692   3.222   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.736   4.937   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.533   1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.533  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.866  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.199  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.199  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.533  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.866  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.200  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.200  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.866  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.533  -4.620   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.865   0.000   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.865   1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.532   2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.198   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.198   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.532  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.532  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.994  -0.960   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.492  -0.617   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.176   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.492   2.157   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.994   2.500   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7   19                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19   23                                                  
CONECT   19   18    3   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   21                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃N₃O₄

Average Mass

393.4430 Da

Monoisotopic Mass

393.16886 Da

IUPAC Name

(4S,7S)-7-benzyl-6-hydroxy-4-methoxy-4-(propan-2-yl)-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,5,11,13-pentaen-9-one

Traditional Name

(4S,7S)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,5,11,13-pentaen-9-one

CAS Registry Number

Not Available

SMILES

CO[C@@]1(N=C(O)[C@H](CC2=CC=CC=C2)N2C(=O)C3=C(OC=CC=C3)N=C12)C(C)C

InChI Identifier

InChI=1S/C22H23N3O4/c1-14(2)22(28-3)21-23-19-16(11-7-8-12-29-19)20(27)25(21)17(18(26)24-22)13-15-9-5-4-6-10-15/h4-12,14,17H,13H2,1-3H3,(H,24,26)/t17-,22-/m0/s1

InChI Key

VEXWEGMVYLZHTN-JTSKRJEESA-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 pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Pyrimidone
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous ester
Cyclic carboximidic acid
Lactam
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	4.01	ChemAxon
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.03 m³·mol⁻¹	ChemAxon
Polarizability	39.97 Å³	ChemAxon
Number of Rings	4	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

35517037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585251

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s,7s)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one (NP0285903)

MOL for NP0285903 ((4s,7s)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

3D MOL for NP0285903 ((4s,7s)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

3D SDF for NP0285903 ((4s,7s)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

3D-SDF for NP0285903 ((4s,7s)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

PDB for NP0285903 ((4s,7s)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

3D PDB for NP0285903 ((4s,7s)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

SMILES for NP0285903 ((4s,7s)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

INCHI for NP0285903 ((4s,7s)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

Structure for NP0285903 ((4s,7s)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

3D Structure for NP0285903 ((4s,7s)-7-benzyl-6-hydroxy-4-isopropyl-4-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)