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

• ChemBase ID: 189729
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: c12C(CC(=O)c3c(O)cccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccccc2O)C)cc2c1OCO2
• InChI: InChI=1S/C20H21NO5/c1-21-8-7-12-9-17-19(26-11-25-17)20(24-2)18(12)14(21)10-16(23)13-5-3-4-6-15(13)22/h3-6,9,14,22H,7-8,10-11H2,1-2H3
• InChIKey: LFGVYWZBDHRPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245639
• PubChem CID: 3779261

CALCULATED PROPERTIES

• Acid pKa: 10.12751
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1308987
• LogD (pH = 7.4): 3.225775
• Log P: 3.29553
• Molar Refractivity: 96.3926 cm^3
• Polarizability: 37.341167 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds