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

• ChemBase ID: 224470
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1cc2CCCc2[nH]c1=O)C
• InChI: InChI=1S/C14H20N2O2/c1-9(2)6-7-15-13(17)11-8-10-4-3-5-12(10)16-14(11)18/h8-9H,3-7H2,1-2H3,(H,15,17)(H,16,18)
• InChIKey: LUNVTYIGKDOKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280380
• PubChem CID: 51052401

CALCULATED PROPERTIES

• Acid pKa: 10.964328
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1359804
• LogD (pH = 7.4): 1.135882
• Log P: 1.135987
• Molar Refractivity: 72.0836 cm^3
• Polarizability: 26.994781 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