(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid

C32H28BrClN2O3 — CID 176682806

About (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid

(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 176682806) has the molecular formula C32H28BrClN2O3 and a molecular weight of 603.94 g/mol. Its IUPAC name is (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 176682806
• Molecular Formula: C32H28BrClN2O3
• Molecular Weight: 603.94 g/mol
• Exact Mass: 602.10
• IUPAC Name: (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)C[C@@H]2c1ccccc1Cl
• InChI: InChI=1S/C32H28BrClN2O3/c1-19-27(23-17-21(33)11-12-26(23)35-28(19)20-7-3-2-4-8-20)29(37)36-32-15-13-31(14-16-32,30(38)39)18-24(32)22-9-5-6-10-25(22)34/h2-12,17,24H,13-16,18H2,1H3,(H,36,37)(H,38,39)/t24-,31?,32?/m1/s1
• InChIKey: NNKXLLJCEWUQBN-COWIPBKQSA-N
• XLogP: 7.93
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.94
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid (CID 176682806) is (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)C[C@@H]2c1ccccc1Cl.

What is the InChIKey of (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is NNKXLLJCEWUQBN-COWIPBKQSA-N. The full InChI is InChI=1S/C32H28BrClN2O3/c1-19-27(23-17-21(33)11-12-26(23)35-28(19)20-7-3-2-4-8-20)29(37)36-32-15-13-31(14-16-32,30(38)39)18-24(32)22-9-5-6-10-25(22)34/h2-12,17,24H,13-16,18H2,1H3,(H,36,37)(H,38,39)/t24-,31?,32?/m1/s1.

What are the key properties of (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid?

(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 603.94 g/mol, XLogP of 7.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 176682806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).