1-oxo-2-(propan-2-yl)-N-[2-(pyridin-4-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 227240
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1cn(C(C)C)c(=O)c2c1cccc2)NCCc1ccncc1
• InChI: InChI=1S/C20H21N3O2/c1-14(2)23-13-18(16-5-3-4-6-17(16)20(23)25)19(24)22-12-9-15-7-10-21-11-8-15/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,22,24)
• InChIKey: HOLVXMYEDOYSMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283150
• PubChem CID: 71754371

CALCULATED PROPERTIES

• Acid pKa: 15.083343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9082502
• LogD (pH = 7.4): 2.0228348
• Log P: 2.0245714
• Molar Refractivity: 97.4287 cm^3
• Polarizability: 36.88804 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds