N-(6-methoxypyridin-3-yl)-2-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225330
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(cn(c(=O)c2c1cccc2)CCC(C)C)C(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)c1cn(CCC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-14(2)10-11-24-13-18(16-6-4-5-7-17(16)21(24)26)20(25)23-15-8-9-19(27-3)22-12-15/h4-9,12-14H,10-11H2,1-3H3,(H,23,25)
• InChIKey: VTHIACPCYBRMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxypyridin-3-yl)-2-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(6-methoxypyridin-3-yl)-2-(3-methylbutyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281240
• PubChem CID: 56763541

CALCULATED PROPERTIES

• Acid pKa: 12.775221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3031802
• LogD (pH = 7.4): 3.3033233
• Log P: 3.3033268
• Molar Refractivity: 105.651 cm^3
• Polarizability: 39.403122 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds