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

• ChemBase ID: 187811
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: c12C(C/C(=N/O)/c3occc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1ccco1)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C18H20N2O5/c1-20-6-5-11-8-15-17(25-10-24-15)18(22-2)16(11)13(20)9-12(19-21)14-4-3-7-23-14/h3-4,7-8,13,21H,5-6,9-10H2,1-2H3/b19-12-
• InChIKey: GKUBHQFQPYRCII-UNOMPAQXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243721
• PubChem CID: 9653237

CALCULATED PROPERTIES

• Acid pKa: 6.7185125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2605867
• LogD (pH = 7.4): 1.3172196
• Log P: 1.2814218
• Molar Refractivity: 90.6243 cm^3
• Polarizability: 34.991364 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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