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

• ChemBase ID: 219200
• Molecular Formular: C20H21ClN2O4
• Molecular Mass: 388.84474
• Monoisotopic Mass: 388.11898484
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)c1ccc(cc1)Cl)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN2O4/c1-23-8-7-14-15(9-22-20(24)12-3-5-13(21)6-4-12)18-19(27-11-26-18)17(25-2)16(14)10-23/h3-6H,7-11H2,1-2H3,(H,22,24)
• InChIKey: VBWPAUQJDCSZPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275110
• PubChem CID: 16409115

CALCULATED PROPERTIES

• Acid pKa: 14.661429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2369022
• LogD (pH = 7.4): 2.6531591
• Log P: 2.8229275
• Molar Refractivity: 103.5329 cm^3
• Polarizability: 39.56232 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds