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

• ChemBase ID: 227170
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NC2CCOC(C2)(C)C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H28N2O3/c1-14(2)12-23-13-18(16-7-5-6-8-17(16)20(23)25)19(24)22-15-9-10-26-21(3,4)11-15/h5-8,13-15H,9-12H2,1-4H3,(H,22,24)
• InChIKey: UBFBIXJEDFTJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283080
• PubChem CID: 71754302

CALCULATED PROPERTIES

• Acid pKa: 15.297196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3582091
• LogD (pH = 7.4): 2.3583653
• Log P: 2.3583674
• Molar Refractivity: 102.3273 cm^3
• Polarizability: 39.208435 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds