3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one

C25H25N3O — CID 157394343

About 3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one

3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one (PubChem CID 157394343) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one
• PubChem CID: 157394343
• Molecular Formula: C25H25N3O
• Molecular Weight: 383.50 g/mol
• Exact Mass: 383.20
• IUPAC Name: 3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one
• SMILES: C[C@H]1CCCC[C@@H]1n1cnc2c(cc(Cc3cccnc3)c3ccccc32)c1=O
• InChI: InChI=1S/C25H25N3O/c1-17-7-2-5-11-23(17)28-16-27-24-21-10-4-3-9-20(21)19(14-22(24)25(28)29)13-18-8-6-12-26-15-18/h3-4,6,8-10,12,14-17,23H,2,5,7,11,13H2,1H3/t17-,23-/m0/s1
• InChIKey: JAZFNFKIIDCKQB-SBUREZEXSA-N
• XLogP: 5.29
• TPSA: 47.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one?

The IUPAC name of 3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one (CID 157394343) is 3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one.

What is the SMILES notation for 3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one?

The canonical SMILES for 3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one is C[C@H]1CCCC[C@@H]1n1cnc2c(cc(Cc3cccnc3)c3ccccc32)c1=O.

What is the InChIKey of 3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one?

The InChIKey is JAZFNFKIIDCKQB-SBUREZEXSA-N. The full InChI is InChI=1S/C25H25N3O/c1-17-7-2-5-11-23(17)28-16-27-24-21-10-4-3-9-20(21)19(14-22(24)25(28)29)13-18-8-6-12-26-15-18/h3-4,6,8-10,12,14-17,23H,2,5,7,11,13H2,1H3/t17-,23-/m0/s1.

What are the key properties of 3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one?

3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one has a molecular weight of 383.50 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one is sourced from PubChem (CID 157394343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).