1-(2,3-dihydro-1,4-benzodioxin-6-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: 189664
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12C(CC(=O)c3cc4c(OCCO4)cc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc3c(c2)OCCO3)C)cc2c1OCO2
• InChI: InChI=1S/C22H23NO6/c1-23-6-5-14-10-19-21(29-12-28-19)22(25-2)20(14)15(23)11-16(24)13-3-4-17-18(9-13)27-8-7-26-17/h3-4,9-10,15H,5-8,11-12H2,1-2H3
• InChIKey: DERUCMQVJDASGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245574
• PubChem CID: 3589673

CALCULATED PROPERTIES

• Acid pKa: 15.428621
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.2278876
• LogD (pH = 7.4): 2.3814635
• Log P: 2.462228
• Molar Refractivity: 105.3691 cm^3
• Polarizability: 41.05992 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