1-(2H-1,3-benzodioxol-5-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase ID: 187628
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c12C(CC(=O)c3cc4c(OCO4)cc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc3c(c2)OCO3)C)cc2c1OCO2
• InChI: InChI=1S/C21H21NO6/c1-22-6-5-13-8-18-20(28-11-27-18)21(24-2)19(13)14(22)9-15(23)12-3-4-16-17(7-12)26-10-25-16/h3-4,7-8,14H,5-6,9-11H2,1-2H3
• InChIKey: HQGZMLYGHCXFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243538
• PubChem CID: 3821454

CALCULATED PROPERTIES

• Acid pKa: 15.393251
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.3529242
• LogD (pH = 7.4): 2.4942315
• Log P: 2.5723288
• Molar Refractivity: 100.1786 cm^3
• Polarizability: 39.222584 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds