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

C62H52Cl2N8O18 — CID 173227955

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

bis(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid (PubChem CID 173227955) has the molecular formula C62H52Cl2N8O18 and a molecular weight of 1268.04 g/mol. Its IUPAC name is bis(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid.

Molecular Properties

• Compound Name: bis(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid
• PubChem CID: 173227955
• Molecular Formula: C62H52Cl2N8O18
• Molecular Weight: 1268.04 g/mol
• Exact Mass: 1266.28
• IUPAC Name: bis(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid
• SMILES: COC(=O)c1c(N)ncn1C(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C.COC(=O)c1c(N)ncn1C(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/2C28H23ClN4O3.3C2H2O4/c2*1-32-23-13-10-19(14-22(23)21(15-24(32)34)17-6-4-3-5-7-17)25(18-8-11-20(29)12-9-18)33-16-31-27(30)26(33)28(35)36-2;3*3-1(4)2(5)6/h2*3-16,25H,30H2,1-2H3;3*(H,3,4)(H,5,6)
• InChIKey: UDZLSVLIIYSFEZ-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 408.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.04
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid (CID 173227955) is bis(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid.

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

The canonical SMILES for bis(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid is COC(=O)c1c(N)ncn1C(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C.COC(=O)c1c(N)ncn1C(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.

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

The InChIKey is UDZLSVLIIYSFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H23ClN4O3.3C2H2O4/c2*1-32-23-13-10-19(14-22(23)21(15-24(32)34)17-6-4-3-5-7-17)25(18-8-11-20(29)12-9-18)33-16-31-27(30)26(33)28(35)36-2;3*3-1(4)2(5)6/h2*3-16,25H,30H2,1-2H3;3*(H,3,4)(H,5,6).

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

bis(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid has a molecular weight of 1268.04 g/mol, XLogP of 7.59, 10 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid is sourced from PubChem (CID 173227955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).