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

• ChemBase ID: 225966
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H14N4O2/c20-14-12-4-2-1-3-11(12)13(8-18-14)15(21)17-6-5-10-7-16-9-19-10/h1-4,7-9H,5-6H2,(H,16,19)(H,17,21)(H,18,20)
• InChIKey: VPFDEKDMKFCSMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281876
• PubChem CID: 71691961

CALCULATED PROPERTIES

• Acid pKa: 11.575977
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.63257384
• LogD (pH = 7.4): 0.10448647
• Log P: 0.1565381
• Molar Refractivity: 77.8985 cm^3
• Polarizability: 29.095592 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds