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

• ChemBase ID: 187710
• Molecular Formular: C21H25ClN2O5
• Molecular Mass: 420.8866
• Monoisotopic Mass: 420.14519959
• SMILES: c12C(CC(=NO)c3cc(OC)ccc3)N(CCc2cc2c(c1OC)OCO2)C.Cl
• Canonical SMILES: ON=C(c1cccc(c1)OC)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1.Cl
• InChI: InChI=1S/C21H24N2O5.ClH/c1-23-8-7-14-10-18-20(28-12-27-18)21(26-3)19(14)17(23)11-16(22-24)13-5-4-6-15(9-13)25-2;/h4-6,9-10,17,24H,7-8,11-12H2,1-3H3;1H
• InChIKey: NAQXSLGYUDKLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243620
• PubChem CID: 71753114

CALCULATED PROPERTIES

• Acid pKa: 6.9805474
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7048366
• LogD (pH = 7.4): 2.0029263
• Log P: 1.9723574
• Molar Refractivity: 104.6966 cm^3
• Polarizability: 40.606342 Å^3
• Polar Surface Area: 72.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Z/E
• Classification: Rare Derivatives of Natural Compounds