(E)-N-[1-(3,4-dimethoxyphenyl)-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-ylidene]hydroxylamine

• ChemBase ID: 187746
• Molecular Formular: C23H28N2O6
• Molecular Mass: 428.47822
• Monoisotopic Mass: 428.19473663
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/Cc1cc(c(cc1)OC)OC
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H28N2O6/c1-25-8-7-15-11-20-22(31-13-30-20)23(29-4)21(15)17(25)12-16(24-26)9-14-5-6-18(27-2)19(10-14)28-3/h5-6,10-11,17,26H,7-9,12-13H2,1-4H3/b24-16+
• InChIKey: GMVIRSAADBNHLX-LFVJCYFKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243656
• PubChem CID: 5896226

CALCULATED PROPERTIES

• Acid pKa: 9.323742
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.8599907
• LogD (pH = 7.4): 2.531163
• Log P: 2.788605
• Molar Refractivity: 115.6157 cm^3
• Polarizability: 44.989075 Å^3
• Polar Surface Area: 81.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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