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

C30H28N4O2 — CID 46208389

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

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one (PubChem CID 46208389) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
• PubChem CID: 46208389
• Molecular Formula: C30H28N4O2
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.22
• IUPAC Name: 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
• SMILES: Cc1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ccccc34)cn2)cn1
• InChI: InChI=1S/C30H28N4O2/c1-19-10-12-21(17-31-19)26-13-11-20(16-32-26)14-22-15-25-29(24-7-3-2-6-23(22)24)33-18-34(30(25)36)27-8-4-5-9-28(27)35/h2-3,6-7,10-13,15-18,27-28,35H,4-5,8-9,14H2,1H3/t27-,28-/m0/s1
• InChIKey: CBQDSOSTFFCZGX-NSOVKSMOSA-N
• XLogP: 5.38
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?

The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one (CID 46208389) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one.

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

The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one is Cc1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ccccc34)cn2)cn1.

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

The InChIKey is CBQDSOSTFFCZGX-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-19-10-12-21(17-31-19)26-13-11-20(16-32-26)14-22-15-25-29(24-7-3-2-6-23(22)24)33-18-34(30(25)36)27-8-4-5-9-28(27)35/h2-3,6-7,10-13,15-18,27-28,35H,4-5,8-9,14H2,1H3/t27-,28-/m0/s1.

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

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one has a molecular weight of 476.58 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 46208389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).