5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid

C30H27ClN4O7 — CID 173227954

About 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid

5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid (PubChem CID 173227954) has the molecular formula C30H27ClN4O7 and a molecular weight of 591.02 g/mol. Its IUPAC name is 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid.

Molecular Properties

• Compound Name: 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid
• PubChem CID: 173227954
• Molecular Formula: C30H27ClN4O7
• Molecular Weight: 591.02 g/mol
• Exact Mass: 590.16
• IUPAC Name: 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid
• SMILES: C.Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cnc(N)c3C(=O)O)ccc21.O=C(O)C(=O)O
• InChI: InChI=1S/C27H21ClN4O3.C2H2O4.CH4/c1-31-22-12-9-18(13-21(22)20(14-23(31)33)16-5-3-2-4-6-16)24(17-7-10-19(28)11-8-17)32-15-30-26(29)25(32)27(34)35;3-1(4)2(5)6;/h2-15,24H,29H2,1H3,(H,34,35);(H,3,4)(H,5,6);1H4
• InChIKey: JNCSYUKFANEGSG-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 177.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.02
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid?

The IUPAC name of 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid (CID 173227954) is 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid.

What is the SMILES notation for 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid?

The canonical SMILES for 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid is C.Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cnc(N)c3C(=O)O)ccc21.O=C(O)C(=O)O.

What is the InChIKey of 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid?

The InChIKey is JNCSYUKFANEGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3.C2H2O4.CH4/c1-31-22-12-9-18(13-21(22)20(14-23(31)33)16-5-3-2-4-6-16)24(17-7-10-19(28)11-8-17)32-15-30-26(29)25(32)27(34)35;3-1(4)2(5)6;/h2-15,24H,29H2,1H3,(H,34,35);(H,3,4)(H,5,6);1H4.

What are the key properties of 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid?

5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid has a molecular weight of 591.02 g/mol, XLogP of 4.77, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid is sourced from PubChem (CID 173227954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).