4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylic acid

C34H31BrN2O3 — CID 176682740

About 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylic acid

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylic acid (PubChem CID 176682740) has the molecular formula C34H31BrN2O3 and a molecular weight of 595.54 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylic acid
• PubChem CID: 176682740
• Molecular Formula: C34H31BrN2O3
• Molecular Weight: 595.54 g/mol
• Exact Mass: 594.15
• IUPAC Name: 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylic acid
• SMILES: CCc1ccccc1C1=CC2(C(=O)O)CCC1(NC(=O)c1c(C)c(-c3ccccc3)nc3ccc(Br)cc13)CC2
• InChI: InChI=1S/C34H31BrN2O3/c1-3-22-9-7-8-12-25(22)27-20-33(32(39)40)15-17-34(27,18-16-33)37-31(38)29-21(2)30(23-10-5-4-6-11-23)36-28-14-13-24(35)19-26(28)29/h4-14,19-20H,3,15-18H2,1-2H3,(H,37,38)(H,39,40)
• InChIKey: HVDLRFOHRZUOMT-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.54
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylic acid (CID 176682740) is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylic acid.

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

The canonical SMILES for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylic acid is CCc1ccccc1C1=CC2(C(=O)O)CCC1(NC(=O)c1c(C)c(-c3ccccc3)nc3ccc(Br)cc13)CC2.

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

The InChIKey is HVDLRFOHRZUOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BrN2O3/c1-3-22-9-7-8-12-25(22)27-20-33(32(39)40)15-17-34(27,18-16-33)37-31(38)29-21(2)30(23-10-5-4-6-11-23)36-28-14-13-24(35)19-26(28)29/h4-14,19-20H,3,15-18H2,1-2H3,(H,37,38)(H,39,40).

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

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylic acid has a molecular weight of 595.54 g/mol, XLogP of 7.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylic acid is sourced from PubChem (CID 176682740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).