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

• ChemBase ID: 224477
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cc2CCCc2[nH]c1=O)C
• InChI: InChI=1S/C12H16N2O2/c1-7(2)13-11(15)9-6-8-4-3-5-10(8)14-12(9)16/h6-7H,3-5H2,1-2H3,(H,13,15)(H,14,16)
• InChIKey: CRBIYBVNHZFIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280387
• PubChem CID: 51052406

CALCULATED PROPERTIES

• Acid pKa: 10.96425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2984463
• LogD (pH = 7.4): 0.2983469
• Log P: 0.2984519
• Molar Refractivity: 62.8288 cm^3
• Polarizability: 23.318914 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds