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

• ChemBase ID: 187931
• Molecular Formular: C21H22N2O6
• Molecular Mass: 398.40918
• Monoisotopic Mass: 398.14778643
• SMILES: c12C(C/C(=N/O)/c3cc4c(OCO4)cc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1ccc2c(c1)OCO2)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C21H22N2O6/c1-23-6-5-13-8-18-20(29-11-28-18)21(25-2)19(13)15(23)9-14(22-24)12-3-4-16-17(7-12)27-10-26-16/h3-4,7-8,15,24H,5-6,9-11H2,1-2H3/b22-14-
• InChIKey: KBZQCVQWRVRLLK-HMAPJEAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[1-(2H-1,3-benzodioxol-5-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-(2H-1,3-benzodioxol-5-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: 164243841
• PubChem CID: 9632888

CALCULATED PROPERTIES

• Acid pKa: 6.987067
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.5413806
• LogD (pH = 7.4): 1.8414464
• Log P: 1.7996722
• Molar Refractivity: 104.0003 cm^3
• Polarizability: 40.58429 Å^3
• Polar Surface Area: 81.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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