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

C25H26N4O2 — CID 118291349

IUPAC(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
SMILESCc1nc(-c2cnn(C)c2)c2c(n1)[C@@]1(c3ccccc3)C/C(=C/O)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C25H26N4O2/c1-15-21-10-9-20-22(18-12-26-29(3)13-18)27-16(2)28-24(20)25(21,11-17(14-30)23(15)31)19-7-5-4-6-8-19/h4-8,12-15,21,30H,9-11H2,1-3H3/b17-14-/t15-,21-,25+/m0/s1
InChIKeyJYXXWZMJNQNRCN-BCBNGWCHSA-N
MW414.51 g/mol
LogP4.08
Rot. Bonds2

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

(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one (PubChem CID 118291349) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
PubChem CID118291349
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
SMILESCc1nc(-c2cnn(C)c2)c2c(n1)[C@@]1(c3ccccc3)C/C(=C/O)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C25H26N4O2/c1-15-21-10-9-20-22(18-12-26-29(3)13-18)27-16(2)28-24(20)25(21,11-17(14-30)23(15)31)19-7-5-4-6-8-19/h4-8,12-15,21,30H,9-11H2,1-3H3/b17-14-/t15-,21-,25+/m0/s1
InChIKeyJYXXWZMJNQNRCN-BCBNGWCHSA-N
XLogP4.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.08
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)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
The IUPAC name of (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one (CID 118291349) is (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-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)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
The canonical SMILES for (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one is Cc1nc(-c2cnn(C)c2)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)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
The InChIKey is JYXXWZMJNQNRCN-BCBNGWCHSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-15-21-10-9-20-22(18-12-26-29(3)13-18)27-16(2)28-24(20)25(21,11-17(14-30)23(15)31)19-7-5-4-6-8-19/h4-8,12-15,21,30H,9-11H2,1-3H3/b17-14-/t15-,21-,25+/m0/s1.
What are the key properties of (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one has a molecular weight of 414.51 g/mol, XLogP of 4.08, 2 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)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one is sourced from PubChem (CID 118291349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).