2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225484
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)NCc1ccccn1
• InChI: InChI=1S/C17H15N3O2/c1-20-11-15(13-7-2-3-8-14(13)17(20)22)16(21)19-10-12-6-4-5-9-18-12/h2-9,11H,10H2,1H3,(H,19,21)
• InChIKey: IVKIYONOJCOJIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 2-methyl-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281394
• PubChem CID: 23795900

CALCULATED PROPERTIES

• Acid pKa: 14.655954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0260171
• LogD (pH = 7.4): 1.0437676
• Log P: 1.0439991
• Molar Refractivity: 82.9841 cm^3
• Polarizability: 31.3638 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds