2-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 225355
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCn1cccc1
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCCn1cccc1
• InChI: InChI=1S/C16H15N3O2/c20-15-11-13(12-5-1-2-6-14(12)18-15)16(21)17-7-10-19-8-3-4-9-19/h1-6,8-9,11H,7,10H2,(H,17,21)(H,18,20)
• InChIKey: ANUPBQIFFARQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 2-oxo-N-[2-(pyrrol-1-yl)ethyl]-1H-quinoline-4-carboxamide

Database IDs

• PubChem SID: 164281265
• PubChem CID: 56763562

CALCULATED PROPERTIES

• Acid pKa: 13.372924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6102335
• LogD (pH = 7.4): 1.6102434
• Log P: 1.610244
• Molar Refractivity: 81.7418 cm^3
• Polarizability: 30.178642 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds