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

• ChemBase ID: 225929
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: n1(c(=O)c2c(c(c1)C(=O)NC1CC(OCC1)(C)C)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1cc(C(=O)NC2CCOC(C2)(C)C)c2c(c1=O)cccc2
• InChI: InChI=1S/C24H26N2O4/c1-24(2)14-16(12-13-30-24)25-22(27)19-15-26(20-10-6-7-11-21(20)29-3)23(28)18-9-5-4-8-17(18)19/h4-11,15-16H,12-14H2,1-3H3,(H,25,27)
• InChIKey: HCXWJUSKLABOKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281839
• PubChem CID: 71691932

CALCULATED PROPERTIES

• Acid pKa: 14.961732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.614283
• LogD (pH = 7.4): 2.6143506
• Log P: 2.6143515
• Molar Refractivity: 114.8239 cm^3
• Polarizability: 44.135105 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds