6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one

C29H26ClN5O2 — CID 20748851

About 6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one

6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one (PubChem CID 20748851) has the molecular formula C29H26ClN5O2 and a molecular weight of 512.01 g/mol. Its IUPAC name is 6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one.

Molecular Properties

• Compound Name: 6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one
• PubChem CID: 20748851
• Molecular Formula: C29H26ClN5O2
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.18
• IUPAC Name: 6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one
• SMILES: CO/N=C/c1cccc(-c2cc(=O)n(C)c3ccc(C(N)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1
• InChI: InChI=1S/C29H26ClN5O2/c1-34-18-32-17-27(34)29(31,21-7-10-23(30)11-8-21)22-9-12-26-25(14-22)24(15-28(36)35(26)2)20-6-4-5-19(13-20)16-33-37-3/h4-18H,31H2,1-3H3/b33-16+
• InChIKey: GQAZCTCKSTTZRN-MHDJOFBISA-N
• XLogP: 4.82
• TPSA: 87.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one?

The IUPAC name of 6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one (CID 20748851) is 6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one.

What is the SMILES notation for 6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one?

The canonical SMILES for 6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one is CO/N=C/c1cccc(-c2cc(=O)n(C)c3ccc(C(N)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1.

What is the InChIKey of 6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one?

The InChIKey is GQAZCTCKSTTZRN-MHDJOFBISA-N. The full InChI is InChI=1S/C29H26ClN5O2/c1-34-18-32-17-27(34)29(31,21-7-10-23(30)11-8-21)22-9-12-26-25(14-22)24(15-28(36)35(26)2)20-6-4-5-19(13-20)16-33-37-3/h4-18H,31H2,1-3H3/b33-16+.

What are the key properties of 6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one?

6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one has a molecular weight of 512.01 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one is sourced from PubChem (CID 20748851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).