1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

C31H30BrN3O4 — CID 142451311

About 1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 142451311) has the molecular formula C31H30BrN3O4 and a molecular weight of 588.50 g/mol. Its IUPAC name is 1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 142451311
• Molecular Formula: C31H30BrN3O4
• Molecular Weight: 588.50 g/mol
• Exact Mass: 587.14
• IUPAC Name: 1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1ccccc1C(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)N1CCC(C(=O)O)C1
• InChI: InChI=1S/C31H30BrN3O4/c1-19-28(24-16-22(32)12-13-25(24)34-29(19)20-8-4-3-5-9-20)30(36)33-17-26(23-10-6-7-11-27(23)39-2)35-15-14-21(18-35)31(37)38/h3-13,16,21,26H,14-15,17-18H2,1-2H3,(H,33,36)(H,37,38)
• InChIKey: UYFJWMRCPFASRZ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.50
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 142451311) is 1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is COc1ccccc1C(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)N1CCC(C(=O)O)C1.

What is the InChIKey of 1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is UYFJWMRCPFASRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrN3O4/c1-19-28(24-16-22(32)12-13-25(24)34-29(19)20-8-4-3-5-9-20)30(36)33-17-26(23-10-6-7-11-27(23)39-2)35-15-14-21(18-35)31(37)38/h3-13,16,21,26H,14-15,17-18H2,1-2H3,(H,33,36)(H,37,38).

What are the key properties of 1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 588.50 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 142451311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).