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

• ChemBase ID: 226506
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1ncccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)c(=O)c2c1cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H25N3O3/c1-23(2)13-16(10-12-29-23)25-21(27)20-15-26(14-17-7-5-6-11-24-17)22(28)19-9-4-3-8-18(19)20/h3-9,11,15-16H,10,12-14H2,1-2H3,(H,25,27)
• InChIKey: KRJQAYKLTSAQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282416
• PubChem CID: 71753671

CALCULATED PROPERTIES

• Acid pKa: 14.967427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6849285
• LogD (pH = 7.4): 1.702113
• Log P: 1.7023368
• Molar Refractivity: 110.5166 cm^3
• Polarizability: 42.37797 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds