N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225301
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: CC(Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C22H22N2O4/c1-14(2)12-24-13-18(16-5-3-4-6-17(16)22(24)26)21(25)23-15-7-8-19-20(11-15)28-10-9-27-19/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,23,25)
• InChIKey: FOXBPXMGJZAEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281211
• PubChem CID: 56763515

CALCULATED PROPERTIES

• Acid pKa: 13.878841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2307305
• LogD (pH = 7.4): 3.2307305
• Log P: 3.2307305
• Molar Refractivity: 107.3106 cm^3
• Polarizability: 40.248894 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