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

• ChemBase ID: 224472
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C12H16N2O3/c1-17-6-5-13-11(15)9-7-8-3-2-4-10(8)14-12(9)16/h7H,2-6H2,1H3,(H,13,15)(H,14,16)
• InChIKey: FTNHYRIMIZKOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280382
• PubChem CID: 51052402

CALCULATED PROPERTIES

• Acid pKa: 10.964287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.52191013
• LogD (pH = 7.4): -0.5220115
• Log P: -0.5219066
• Molar Refractivity: 64.7049 cm^3
• Polarizability: 24.039375 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