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

• ChemBase ID: 222011
• Molecular Formular: C21H22N2O6
• Molecular Mass: 398.40918
• Monoisotopic Mass: 398.14778643
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C21H22N2O6/c1-23-8-7-12-13(9-23)18(25-2)20-19(27-11-28-20)17(12)22-21(24)16-10-26-14-5-3-4-6-15(14)29-16/h3-6,16H,7-11H2,1-2H3,(H,22,24)
• InChIKey: MKIMAERNPQFBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277921
• PubChem CID: 42648943

CALCULATED PROPERTIES

• Acid pKa: 9.360376
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8258047
• LogD (pH = 7.4): 1.9724567
• Log P: 2.0574672
• Molar Refractivity: 105.205 cm^3
• Polarizability: 40.387085 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds