2-oxo-N-(2-phenylethyl)-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 224467
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NCCc1ccccc1
• InChI: InChI=1S/C17H18N2O2/c20-16(18-10-9-12-5-2-1-3-6-12)14-11-13-7-4-8-15(13)19-17(14)21/h1-3,5-6,11H,4,7-10H2,(H,18,20)(H,19,21)
• InChIKey: CHYBETBVHQTBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-(2-phenylethyl)-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-oxo-N-(2-phenylethyl)-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

Database IDs

• PubChem SID: 164280377
• PubChem CID: 51052399

CALCULATED PROPERTIES

• Acid pKa: 10.96432
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5381993
• LogD (pH = 7.4): 1.5380983
• Log P: 1.5382032
• Molar Refractivity: 83.029 cm^3
• Polarizability: 31.059917 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds