(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

C28H28N2O4 — CID 118291027

IUPAC(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
SMILESCOc1ccccc1-c1nc(OC)c2c(n1)[C@@]1(c3ccccc3)C/C(=C/O)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C28H28N2O4/c1-17-22-14-13-21-25(28(22,15-18(16-31)24(17)32)19-9-5-4-6-10-19)29-26(30-27(21)34-3)20-11-7-8-12-23(20)33-2/h4-12,16-17,22,31H,13-15H2,1-3H3/b18-16-/t17-,22-,28+/m0/s1
InChIKeyWXMLHABCCBWGTI-HIQLRCORSA-N
MW456.54 g/mol
LogP5.06
Rot. Bonds4

About (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

(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 (PubChem CID 118291027) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118291027
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(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
SMILESCOc1ccccc1-c1nc(OC)c2c(n1)[C@@]1(c3ccccc3)C/C(=C/O)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C28H28N2O4/c1-17-22-14-13-21-25(28(22,15-18(16-31)24(17)32)19-9-5-4-6-10-19)29-26(30-27(21)34-3)20-11-7-8-12-23(20)33-2/h4-12,16-17,22,31H,13-15H2,1-3H3/b18-16-/t17-,22-,28+/m0/s1
InChIKeyWXMLHABCCBWGTI-HIQLRCORSA-N
XLogP5.06
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
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)-9-(hydroxymethylidene)-4-methoxy-2-(2-methoxyphenyl)-7-methyl-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1-c1nc(OC)c2c(n1)[C@@]1(c3ccccc3)C/C(=C/O)C(=O)[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (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?
The InChIKey is WXMLHABCCBWGTI-HIQLRCORSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-17-22-14-13-21-25(28(22,15-18(16-31)24(17)32)19-9-5-4-6-10-19)29-26(30-27(21)34-3)20-11-7-8-12-23(20)33-2/h4-12,16-17,22,31H,13-15H2,1-3H3/b18-16-/t17-,22-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.54 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118291027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).