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

C31H34BrN3O3 — CID 176682893

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

(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[cyclobutyl(methyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 176682893) has the molecular formula C31H34BrN3O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[cyclobutyl(methyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[cyclobutyl(methyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 176682893
• Molecular Formula: C31H34BrN3O3
• Molecular Weight: 576.54 g/mol
• Exact Mass: 575.18
• IUPAC Name: (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[cyclobutyl(methyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)C[C@H]2N(C)C1CCC1
• InChI: InChI=1S/C31H34BrN3O3/c1-19-26(23-17-21(32)11-12-24(23)33-27(19)20-7-4-3-5-8-20)28(36)34-31-15-13-30(14-16-31,29(37)38)18-25(31)35(2)22-9-6-10-22/h3-5,7-8,11-12,17,22,25H,6,9-10,13-16,18H2,1-2H3,(H,34,36)(H,37,38)/t25-,30?,31?/m1/s1
• InChIKey: OLIQETAEABLAFO-BKLRJVBYSA-N
• XLogP: 6.34
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[cyclobutyl(methyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 176682893) is (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[cyclobutyl(methyl)amino]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-[cyclobutyl(methyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[cyclobutyl(methyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)C[C@H]2N(C)C1CCC1.

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

The InChIKey is OLIQETAEABLAFO-BKLRJVBYSA-N. The full InChI is InChI=1S/C31H34BrN3O3/c1-19-26(23-17-21(32)11-12-24(23)33-27(19)20-7-4-3-5-8-20)28(36)34-31-15-13-30(14-16-31,29(37)38)18-25(31)35(2)22-9-6-10-22/h3-5,7-8,11-12,17,22,25H,6,9-10,13-16,18H2,1-2H3,(H,34,36)(H,37,38)/t25-,30?,31?/m1/s1.

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

(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[cyclobutyl(methyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 576.54 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[cyclobutyl(methyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 176682893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).