6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one

C37H36N4O2 — CID 142129164

About 6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one

6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one (PubChem CID 142129164) has the molecular formula C37H36N4O2 and a molecular weight of 568.72 g/mol. Its IUPAC name is 6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one.

Molecular Properties

• Compound Name: 6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one
• PubChem CID: 142129164
• Molecular Formula: C37H36N4O2
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.28
• IUPAC Name: 6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one
• SMILES: Cc1cccc(-c2cc(=O)n(C)c3ccc(C(O)(c4ccc(CNCCc5ccccc5)cc4)c4cncn4C)cc23)c1
• InChI: InChI=1S/C37H36N4O2/c1-26-8-7-11-29(20-26)32-22-36(42)41(3)34-17-16-31(21-33(32)34)37(43,35-24-39-25-40(35)2)30-14-12-28(13-15-30)23-38-19-18-27-9-5-4-6-10-27/h4-17,20-22,24-25,38,43H,18-19,23H2,1-3H3
• InChIKey: HJRUKKSGAPVDLE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 72.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one?

The IUPAC name of 6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one (CID 142129164) is 6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one.

What is the SMILES notation for 6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one?

The canonical SMILES for 6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one is Cc1cccc(-c2cc(=O)n(C)c3ccc(C(O)(c4ccc(CNCCc5ccccc5)cc4)c4cncn4C)cc23)c1.

What is the InChIKey of 6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one?

The InChIKey is HJRUKKSGAPVDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O2/c1-26-8-7-11-29(20-26)32-22-36(42)41(3)34-17-16-31(21-33(32)34)37(43,35-24-39-25-40(35)2)30-14-12-28(13-15-30)23-38-19-18-27-9-5-4-6-10-27/h4-17,20-22,24-25,38,43H,18-19,23H2,1-3H3.

What are the key properties of 6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one?

6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one has a molecular weight of 568.72 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one is sourced from PubChem (CID 142129164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).