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

• ChemBase ID: 227003
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)NCCc1ccncc1
• InChI: InChI=1S/C18H17N3O2/c1-21-12-16(14-4-2-3-5-15(14)18(21)23)17(22)20-11-8-13-6-9-19-10-7-13/h2-7,9-10,12H,8,11H2,1H3,(H,20,22)
• InChIKey: YSZYNYHUMVICKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282913
• PubChem CID: 71754145

CALCULATED PROPERTIES

• Acid pKa: 14.954645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1348671
• LogD (pH = 7.4): 1.2494518
• Log P: 1.2511884
• Molar Refractivity: 88.2613 cm^3
• Polarizability: 33.205246 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds