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

• ChemBase ID: 224626
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)c1cc2CCCc2[nH]c1=O)C
• InChI: InChI=1S/C14H21N3O2/c1-17(2)8-4-7-15-13(18)11-9-10-5-3-6-12(10)16-14(11)19/h9H,3-8H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: BKLDHKHXDCPRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280536
• PubChem CID: 52905158

CALCULATED PROPERTIES

• Acid pKa: 10.97359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.720041
• LogD (pH = 7.4): -2.288665
• Log P: -0.51395476
• Molar Refractivity: 76.5459 cm^3
• Polarizability: 28.52327 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds