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

• ChemBase ID: 226283
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COCCn1cc(C(=O)NC2CCOC(C2)(C)C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H26N2O4/c1-20(2)12-14(8-10-26-20)21-18(23)17-13-22(9-11-25-3)19(24)16-7-5-4-6-15(16)17/h4-7,13-14H,8-12H2,1-3H3,(H,21,23)
• InChIKey: YRQFMRIFWMCSKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282193
• PubChem CID: 71692238

CALCULATED PROPERTIES

• Acid pKa: 15.160049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0669305
• LogD (pH = 7.4): 1.0670867
• Log P: 1.0670887
• Molar Refractivity: 99.6266 cm^3
• Polarizability: 38.074345 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds