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

C25H23BrN2O4 — CID 134229672

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

4-[(6-bromo-3-hydroxy-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 134229672) has the molecular formula C25H23BrN2O4 and a molecular weight of 495.37 g/mol. Its IUPAC name is 4-[(6-bromo-3-hydroxy-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(6-bromo-3-hydroxy-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 134229672
• Molecular Formula: C25H23BrN2O4
• Molecular Weight: 495.37 g/mol
• Exact Mass: 494.08
• IUPAC Name: 4-[(6-bromo-3-hydroxy-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: O=C(NC12CCC(C(=O)O)(CC1)CC2)c1c(O)c(-c2ccccc2)nc2ccc(Br)cc12
• InChI: InChI=1S/C25H23BrN2O4/c26-16-6-7-18-17(14-16)19(21(29)20(27-18)15-4-2-1-3-5-15)22(30)28-25-11-8-24(9-12-25,10-13-25)23(31)32/h1-7,14,29H,8-13H2,(H,28,30)(H,31,32)
• InChIKey: APYSWWXQZYXWMA-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 99.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.37
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(6-bromo-3-hydroxy-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 134229672) is 4-[(6-bromo-3-hydroxy-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid.

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

The canonical SMILES for 4-[(6-bromo-3-hydroxy-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NC12CCC(C(=O)O)(CC1)CC2)c1c(O)c(-c2ccccc2)nc2ccc(Br)cc12.

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

The InChIKey is APYSWWXQZYXWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O4/c26-16-6-7-18-17(14-16)19(21(29)20(27-18)15-4-2-1-3-5-15)22(30)28-25-11-8-24(9-12-25,10-13-25)23(31)32/h1-7,14,29H,8-13H2,(H,28,30)(H,31,32).

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

4-[(6-bromo-3-hydroxy-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 495.37 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-bromo-3-hydroxy-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 134229672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).