(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

C29H28N4O3 — CID 118291564

IUPAC(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
SMILESCOc1ccc([C@]23C/C(=C/O)C(=O)[C@@H](C)[C@@H]2CCc2c(-c4ccc5nc[nH]c5c4)nc(C)nc23)cc1
InChIInChI=1S/C29H28N4O3/c1-16-23-10-9-22-26(18-4-11-24-25(12-18)31-15-30-24)32-17(2)33-28(22)29(23,13-19(14-34)27(16)35)20-5-7-21(36-3)8-6-20/h4-8,11-12,14-16,23,34H,9-10,13H2,1-3H3,(H,30,31)/b19-14-/t16-,23-,29+/m0/s1
InChIKeyZQSAQGSORHEDPM-ALLQNURISA-N
MW480.57 g/mol
LogP5.24
Rot. Bonds3

About (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

(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 (PubChem CID 118291564) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118291564
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name(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
SMILESCOc1ccc([C@]23C/C(=C/O)C(=O)[C@@H](C)[C@@H]2CCc2c(-c4ccc5nc[nH]c5c4)nc(C)nc23)cc1
InChIInChI=1S/C29H28N4O3/c1-16-23-10-9-22-26(18-4-11-24-25(12-18)31-15-30-24)32-17(2)33-28(22)29(23,13-19(14-34)27(16)35)20-5-7-21(36-3)8-6-20/h4-8,11-12,14-16,23,34H,9-10,13H2,1-3H3,(H,30,31)/b19-14-/t16-,23-,29+/m0/s1
InChIKeyZQSAQGSORHEDPM-ALLQNURISA-N
XLogP5.24
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.24
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@]23C/C(=C/O)C(=O)[C@@H](C)[C@@H]2CCc2c(-c4ccc5nc[nH]c5c4)nc(C)nc23)cc1.
What is the InChIKey of (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?
The InChIKey is ZQSAQGSORHEDPM-ALLQNURISA-N. The full InChI is InChI=1S/C29H28N4O3/c1-16-23-10-9-22-26(18-4-11-24-25(12-18)31-15-30-24)32-17(2)33-28(22)29(23,13-19(14-34)27(16)35)20-5-7-21(36-3)8-6-20/h4-8,11-12,14-16,23,34H,9-10,13H2,1-3H3,(H,30,31)/b19-14-/t16-,23-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.57 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118291564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).