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

• ChemBase ID: 219309
• Molecular Formular: C21H23ClN2O5
• Molecular Mass: 418.87072
• Monoisotopic Mass: 418.12954953
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)COc1ccc(Cl)cc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNC(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C21H23ClN2O5/c1-24-8-7-15-16(20-21(29-12-28-20)19(26-2)17(15)10-24)9-23-18(25)11-27-14-5-3-13(22)4-6-14/h3-6H,7-12H2,1-2H3,(H,23,25)
• InChIKey: ZDYKPJBMOINNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275219
• PubChem CID: 16409219

CALCULATED PROPERTIES

• Acid pKa: 13.011597
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8996159
• LogD (pH = 7.4): 2.315882
• Log P: 2.4856565
• Molar Refractivity: 108.8245 cm^3
• Polarizability: 42.30443 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