4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid

C27H26BrNO3 — CID 130405598

About 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 130405598) has the molecular formula C27H26BrNO3 and a molecular weight of 492.41 g/mol. Its IUPAC name is 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 130405598
• Molecular Formula: C27H26BrNO3
• Molecular Weight: 492.41 g/mol
• Exact Mass: 491.11
• IUPAC Name: 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: Cc1c(-c2ccccc2)cc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)CC2
• InChI: InChI=1S/C27H26BrNO3/c1-17-21(18-5-3-2-4-6-18)15-19-7-8-20(28)16-22(19)23(17)24(30)29-27-12-9-26(10-13-27,11-14-27)25(31)32/h2-8,15-16H,9-14H2,1H3,(H,29,30)(H,31,32)
• InChIKey: JSBORHLCWMFTOT-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.41
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 130405598) is 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1c(-c2ccccc2)cc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)CC2.

What is the InChIKey of 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is JSBORHLCWMFTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO3/c1-17-21(18-5-3-2-4-6-18)15-19-7-8-20(28)16-22(19)23(17)24(30)29-27-12-9-26(10-13-27,11-14-27)25(31)32/h2-8,15-16H,9-14H2,1H3,(H,29,30)(H,31,32).

What are the key properties of 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 492.41 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 130405598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).