(6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one

C31H30N4O3 — CID 154369847

IUPAC(6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
SMILESCOc1ccc([C@]23CC(=CO)C(=O)[C@@H](C)[C@@H]2CCc2c(-c4ccc(-c5ccn[nH]5)cc4)nc(C)nc23)cc1
InChIInChI=1S/C31H30N4O3/c1-18-26-13-12-25-28(21-6-4-20(5-7-21)27-14-15-32-35-27)33-19(2)34-30(25)31(26,16-22(17-36)29(18)37)23-8-10-24(38-3)11-9-23/h4-11,14-15,17-18,26,36H,12-13,16H2,1-3H3,(H,32,35)/t18-,26-,31+/m0/s1
InChIKeyJLYCFEFWXGEDHX-LVAJYGNLSA-N
MW506.61 g/mol
LogP5.75
Rot. Bonds4

About (6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one

(6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one (PubChem CID 154369847) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is (6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
PubChem CID154369847
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name(6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
SMILESCOc1ccc([C@]23CC(=CO)C(=O)[C@@H](C)[C@@H]2CCc2c(-c4ccc(-c5ccn[nH]5)cc4)nc(C)nc23)cc1
InChIInChI=1S/C31H30N4O3/c1-18-26-13-12-25-28(21-6-4-20(5-7-21)27-14-15-32-35-27)33-19(2)34-30(25)31(26,16-22(17-36)29(18)37)23-8-10-24(38-3)11-9-23/h4-11,14-15,17-18,26,36H,12-13,16H2,1-3H3,(H,32,35)/t18-,26-,31+/m0/s1
InChIKeyJLYCFEFWXGEDHX-LVAJYGNLSA-N
XLogP5.75
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aS,7S,9Z,10aS)-4-(3H-benzimidazol-5-yl)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 118291564
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 118291840
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione
CID 137010131
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-2-(2-methoxyphenyl)-7-methyl-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 118291027
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 118291071
ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate
CID 118291392
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one
CID 118291355
(6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 163877885
(6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 118291115
(4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione
CID 146248650
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]imidazolidine-2,4-dione
CID 90714852
(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 88858849

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
The IUPAC name of (6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one (CID 154369847) is (6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one.
What is the SMILES notation for (6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
The canonical SMILES for (6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one is COc1ccc([C@]23CC(=CO)C(=O)[C@@H](C)[C@@H]2CCc2c(-c4ccc(-c5ccn[nH]5)cc4)nc(C)nc23)cc1.
What is the InChIKey of (6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
The InChIKey is JLYCFEFWXGEDHX-LVAJYGNLSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-18-26-13-12-25-28(21-6-4-20(5-7-21)27-14-15-32-35-27)33-19(2)34-30(25)31(26,16-22(17-36)29(18)37)23-8-10-24(38-3)11-9-23/h4-11,14-15,17-18,26,36H,12-13,16H2,1-3H3,(H,32,35)/t18-,26-,31+/m0/s1.
What are the key properties of (6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
(6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one has a molecular weight of 506.61 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one is sourced from PubChem (CID 154369847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).