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

• ChemBase ID: 221963
• Molecular Formular: C19H19ClN2O4
• Molecular Mass: 374.81816
• Monoisotopic Mass: 374.10333478
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O4/c1-22-8-7-11-13(9-22)16(24-2)18-17(25-10-26-18)15(11)21-19(23)12-5-3-4-6-14(12)20/h3-6H,7-10H2,1-2H3,(H,21,23)
• InChIKey: ZAVLNLZYOURFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277873
• PubChem CID: 39377480

CALCULATED PROPERTIES

• Acid pKa: 10.030508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8843901
• LogD (pH = 7.4): 3.0345519
• Log P: 3.1160228
• Molar Refractivity: 100.4787 cm^3
• Polarizability: 37.9233 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds