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

• ChemBase ID: 189887
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12C(CC(c3c(ccc(c3)OC)OC)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1ccc(c(c1)C(CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)O)OC
• InChI: InChI=1S/C22H27NO6/c1-23-8-7-13-9-19-21(29-12-28-19)22(27-4)20(13)16(23)11-17(24)15-10-14(25-2)5-6-18(15)26-3/h5-6,9-10,16-17,24H,7-8,11-12H2,1-4H3
• InChIKey: GREBKDKZYPDUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245797
• PubChem CID: 3302895

CALCULATED PROPERTIES

• Acid pKa: 14.111027
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5249057
• LogD (pH = 7.4): 2.0669098
• Log P: 2.3186157
• Molar Refractivity: 108.1775 cm^3
• Polarizability: 42.33747 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds