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

C88H73Cl3N12O17 — CID 173227956

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

tris(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid (PubChem CID 173227956) has the molecular formula C88H73Cl3N12O17 and a molecular weight of 1676.98 g/mol. Its IUPAC name is tris(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid.

Molecular Properties

• Compound Name: tris(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid
• PubChem CID: 173227956
• Molecular Formula: C88H73Cl3N12O17
• Molecular Weight: 1676.98 g/mol
• Exact Mass: 1674.43
• IUPAC Name: tris(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.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
• InChI: InChI=1S/3C28H23ClN4O3.2C2H2O4/c3*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;2*3-1(4)2(5)6/h3*3-16,25H,30H2,1-2H3;2*(H,3,4)(H,5,6)
• InChIKey: QEDVTTMFVUPCDW-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 425.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1676.98
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tris(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid (CID 173227956) is tris(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 tris(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid?

The canonical SMILES for tris(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.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.

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

The InChIKey is QEDVTTMFVUPCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H23ClN4O3.2C2H2O4/c3*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;2*3-1(4)2(5)6/h3*3-16,25H,30H2,1-2H3;2*(H,3,4)(H,5,6).

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

tris(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 1676.98 g/mol, XLogP of 13.50, 15 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tris(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 173227956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).