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

• ChemBase ID: 191231
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CCc2ccc3c(c2)OCO3)C)cc2c1OCO2
• InChI: InChI=1S/C23H25NO6/c1-24-8-7-15-10-20-22(30-13-29-20)23(26-2)21(15)17(24)11-16(25)5-3-14-4-6-18-19(9-14)28-12-27-18/h4,6,9-10,17H,3,5,7-8,11-13H2,1-2H3
• InChIKey: NFMATBVNUCRACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247141
• PubChem CID: 4305268

CALCULATED PROPERTIES

• Acid pKa: 18.270956
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.994248
• LogD (pH = 7.4): 3.3025117
• Log P: 3.4266238
• Molar Refractivity: 109.2355 cm^3
• Polarizability: 42.912357 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds