N-[(4-methoxyphenyl)methyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 224420
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C17H18N2O3/c1-22-13-7-5-11(6-8-13)10-18-16(20)14-9-12-3-2-4-15(12)19-17(14)21/h5-9H,2-4,10H2,1H3,(H,18,20)(H,19,21)
• InChIKey: DQKDFOLSBCKAJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

Database IDs

• PubChem SID: 164280330
• PubChem CID: 51052369

CALCULATED PROPERTIES

• Acid pKa: 10.964201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.091868
• LogD (pH = 7.4): 1.0917658
• Log P: 1.0918708
• Molar Refractivity: 84.7372 cm^3
• Polarizability: 31.739735 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds