N-(4-carbamoylphenyl)-2-(pyridin-3-yl)quinoline-4-carboxamide

• ChemBase ID: 222422
• Molecular Formular: C22H16N4O2
• Molecular Mass: 368.38804
• Monoisotopic Mass: 368.12732577
• SMILES: c1(C(=O)Nc2ccc(C(=O)N)cc2)cc(nc2c1cccc2)c1cnccc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cccnc1)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C22H16N4O2/c23-21(27)14-7-9-16(10-8-14)25-22(28)18-12-20(15-4-3-11-24-13-15)26-19-6-2-1-5-17(18)19/h1-13H,(H2,23,27)(H,25,28)
• InChIKey: XAXPSNLLZBDQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-carbamoylphenyl)-2-(pyridin-3-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-(4-carbamoylphenyl)-2-(pyridin-3-yl)quinoline-4-carboxamide

Database IDs

• PubChem SID: 164278332
• PubChem CID: 40724743

CALCULATED PROPERTIES

• Acid pKa: 11.054025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.865582
• LogD (pH = 7.4): 2.888435
• Log P: 2.8888288
• Molar Refractivity: 107.1985 cm^3
• Polarizability: 42.485947 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds