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-ol

• ChemBase ID: 188946
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12C(CC(c3cc4c(OCO4)cc3)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(c2ccc3c(c2)OCO3)O)C)cc2c1OCO2
• InChI: InChI=1S/C21H23NO6/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/h3-4,7-8,14-15,23H,5-6,9-11H2,1-2H3
• InChIKey: SGLZUWYAYMZTKG-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-ol
• 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}ethanol

Database IDs

• PubChem SID: 164244856
• PubChem CID: 3637530

CALCULATED PROPERTIES

• Acid pKa: 14.355093
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.2935177
• LogD (pH = 7.4): 1.9189932
• Log P: 2.2571917
• Molar Refractivity: 101.018 cm^3
• Polarizability: 39.780052 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds