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

• ChemBase ID: 224402
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C18H20N2O3/c1-23-16-8-3-2-5-12(16)9-10-19-17(21)14-11-13-6-4-7-15(13)20-18(14)22/h2-3,5,8,11H,4,6-7,9-10H2,1H3,(H,19,21)(H,20,22)
• InChIKey: VRTYPPFSOGZEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280312
• PubChem CID: 51052356

CALCULATED PROPERTIES

• Acid pKa: 10.964311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.380528
• LogD (pH = 7.4): 1.380427
• Log P: 1.380532
• Molar Refractivity: 89.4922 cm^3
• Polarizability: 33.580994 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds