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

• ChemBase ID: 224480
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2CCCc2[nH]c1=O)C
• InChI: InChI=1S/C13H19N3O2/c1-16(2)7-6-14-12(17)10-8-9-4-3-5-11(9)15-13(10)18/h8H,3-7H2,1-2H3,(H,14,17)(H,15,18)
• InChIKey: XFEOJWKOBCUCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280390
• PubChem CID: 51052408

CALCULATED PROPERTIES

• Acid pKa: 10.965835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3440154
• LogD (pH = 7.4): -1.5955248
• Log P: -0.45628655
• Molar Refractivity: 71.6805 cm^3
• Polarizability: 26.685081 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds