(6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

C27H26N4O — CID 167052672

About (6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 167052672) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is (6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

• Compound Name: (6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
• PubChem CID: 167052672
• Molecular Formula: C27H26N4O
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.21
• IUPAC Name: (6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
• SMILES: Cc1cc(-c2nc(-c3ccccc3)c3c(n2)[C@]2(C)CC(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
• InChI: InChI=1S/C27H26N4O/c1-16-13-19(11-12-29-16)26-30-23(18-7-5-4-6-8-18)21-9-10-22-17(2)24(32)20(15-28)14-27(22,3)25(21)31-26/h4-8,11-13,17,20,22H,9-10,14H2,1-3H3/t17-,20?,22-,27-/m1/s1
• InChIKey: DDLWNZMIEAVFJX-ZJWLKGNXSA-N
• XLogP: 5.08
• TPSA: 79.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?

The IUPAC name of (6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (CID 167052672) is (6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.

What is the SMILES notation for (6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?

The canonical SMILES for (6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is Cc1cc(-c2nc(-c3ccccc3)c3c(n2)[C@]2(C)CC(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.

What is the InChIKey of (6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?

The InChIKey is DDLWNZMIEAVFJX-ZJWLKGNXSA-N. The full InChI is InChI=1S/C27H26N4O/c1-16-13-19(11-12-29-16)26-30-23(18-7-5-4-6-8-18)21-9-10-22-17(2)24(32)20(15-28)14-27(22,3)25(21)31-26/h4-8,11-13,17,20,22H,9-10,14H2,1-3H3/t17-,20?,22-,27-/m1/s1.

What are the key properties of (6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?

(6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 422.53 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 167052672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).