(Z)-N-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(4-methoxyphenyl)ethylidene)hydroxylamine

• ChemBase ID: 187732
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: c12C(C/C(=N/O)/c3ccc(cc3)OC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1ccc(cc1)OC)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C21H24N2O5/c1-23-9-8-14-10-18-20(28-12-27-18)21(26-3)19(14)17(23)11-16(22-24)13-4-6-15(25-2)7-5-13/h4-7,10,17,24H,8-9,11-12H2,1-3H3/b22-16-
• InChIKey: VWCLOXJNETWOIX-JWGURIENSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243642
• PubChem CID: 9633828

CALCULATED PROPERTIES

• Acid pKa: 8.730865
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6704254
• LogD (pH = 7.4): 2.0394046
• Log P: 2.1007266
• Molar Refractivity: 104.6966 cm^3
• Polarizability: 40.605682 Å^3
• Polar Surface Area: 72.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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