2-[(1Z)-1-(hydroxyimino)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethyl]phenol

• ChemBase ID: 193315
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: c12C(C/C(=N/O)/c3c(O)cccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1ccccc1O)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C20H22N2O5/c1-22-8-7-12-9-17-19(27-11-26-17)20(25-2)18(12)15(22)10-14(21-24)13-5-3-4-6-16(13)23/h3-6,9,15,23-24H,7-8,10-11H2,1-2H3/b21-14-
• InChIKey: CIKFNCZXZHSFRE-STZFKDTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-1-(hydroxyimino)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethyl]phenol
• IUPAC Traditional name: 2-[(1Z)-1-(hydroxyimino)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethyl]phenol

Database IDs

• PubChem SID: 164249225
• PubChem CID: 5798581

CALCULATED PROPERTIES

• Acid pKa: 6.517924
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7165071
• LogD (pH = 7.4): 1.6355191
• Log P: 1.6134197
• Molar Refractivity: 100.2143 cm^3
• Polarizability: 38.700523 Å^3
• Polar Surface Area: 83.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds