N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 224712
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H16N4O2/c1-20-9-14(12-4-2-3-5-13(12)16(20)22)15(21)18-7-6-11-8-17-10-19-11/h2-5,8-10H,6-7H2,1H3,(H,17,19)(H,18,21)
• InChIKey: HBPIGIRQGUEUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164280622
• PubChem CID: 52905228

CALCULATED PROPERTIES

• Acid pKa: 13.09623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40890974
• LogD (pH = 7.4): 0.32818738
• Log P: 0.38021418
• Molar Refractivity: 82.7952 cm^3
• Polarizability: 30.931953 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds