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

• ChemBase ID: 225946
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1cn(C(C)C)c(=O)c2c1cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H26N2O3/c1-13(2)22-12-17(15-7-5-6-8-16(15)19(22)24)18(23)21-14-9-10-25-20(3,4)11-14/h5-8,12-14H,9-11H2,1-4H3,(H,21,23)
• InChIKey: OCFZIBFUHKDDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-2-isopropyl-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281856
• PubChem CID: 71691944

CALCULATED PROPERTIES

• Acid pKa: 15.250438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8872893
• LogD (pH = 7.4): 1.8874452
• Log P: 1.8874472
• Molar Refractivity: 97.7505 cm^3
• Polarizability: 37.368195 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds