N-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)-2-phenoxyacetamide

• ChemBase ID: 219657
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)COc1ccccc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNC(=O)COc1ccccc1
• InChI: InChI=1S/C21H24N2O5/c1-23-9-8-15-16(10-22-18(24)12-26-14-6-4-3-5-7-14)20-21(28-13-27-20)19(25-2)17(15)11-23/h3-7H,8-13H2,1-2H3,(H,22,24)
• InChIKey: FJVXBTUPENXODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)-2-phenoxyacetamide
• IUPAC Traditional name: N-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)-2-phenoxyacetamide

Database IDs

• PubChem SID: 164275567
• PubChem CID: 16409548

CALCULATED PROPERTIES

• Acid pKa: 13.644472
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.29557118
• LogD (pH = 7.4): 1.7118381
• Log P: 1.881612
• Molar Refractivity: 104.0197 cm^3
• Polarizability: 40.410362 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds