3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one

C30H28N4O3 — CID 53260119

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one (PubChem CID 53260119) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
• PubChem CID: 53260119
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
• SMILES: COc1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ncccc34)cc2)cn1
• InChI: InChI=1S/C30H28N4O3/c1-37-27-13-12-21(17-32-27)20-10-8-19(9-11-20)15-22-16-24-29(28-23(22)5-4-14-31-28)33-18-34(30(24)36)25-6-2-3-7-26(25)35/h4-5,8-14,16-18,25-26,35H,2-3,6-7,15H2,1H3/t25-,26-/m0/s1
• InChIKey: HWXHHSVNOYKYBA-UIOOFZCWSA-N
• XLogP: 5.08
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one?

The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one (CID 53260119) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one.

What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one?

The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one is COc1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ncccc34)cc2)cn1.

What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one?

The InChIKey is HWXHHSVNOYKYBA-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-37-27-13-12-21(17-32-27)20-10-8-19(9-11-20)15-22-16-24-29(28-23(22)5-4-14-31-28)33-18-34(30(24)36)25-6-2-3-7-26(25)35/h4-5,8-14,16-18,25-26,35H,2-3,6-7,15H2,1H3/t25-,26-/m0/s1.

What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one?

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one has a molecular weight of 492.58 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 53260119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).