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

• ChemBase ID: 187673
• Molecular Formular: C23H28N2O6
• Molecular Mass: 428.47822
• Monoisotopic Mass: 428.19473663
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/CCc1cc(c(cc1)O)OC
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\CCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C23H28N2O6/c1-25-9-8-15-11-20-22(31-13-30-20)23(29-3)21(15)17(25)12-16(24-27)6-4-14-5-7-18(26)19(10-14)28-2/h5,7,10-11,17,26-27H,4,6,8-9,12-13H2,1-3H3/b24-16+
• InChIKey: PDDZKGZVBBHUEO-LFVJCYFKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243583
• PubChem CID: 9638900

CALCULATED PROPERTIES

• Acid pKa: 9.639198
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.1254411
• LogD (pH = 7.4): 2.8301656
• Log P: 3.2030606
• Molar Refractivity: 115.7344 cm^3
• Polarizability: 44.845257 Å^3
• Polar Surface Area: 92.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Cis/trans
• Classification: Rare Derivatives of Natural Compounds