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

• ChemBase ID: 226554
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H22N2O3/c1-18(2)10-12(8-9-23-18)19-16(21)15-11-20(3)17(22)14-7-5-4-6-13(14)15/h4-7,11-12H,8-10H2,1-3H3,(H,19,21)
• InChIKey: RCIQEGZIHZDUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282464
• PubChem CID: 71753717

CALCULATED PROPERTIES

• Acid pKa: 15.146026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1139054
• LogD (pH = 7.4): 1.1140622
• Log P: 1.1140642
• Molar Refractivity: 88.5831 cm^3
• Polarizability: 33.68979 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds