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

• ChemBase ID: 191400
• Molecular Formular: C15H21ClN2O4
• Molecular Mass: 328.79124
• Monoisotopic Mass: 328.11898484
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=NO)C.Cl
• Canonical SMILES: ON=C(CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)C.Cl
• InChI: InChI=1S/C15H20N2O4.ClH/c1-9(16-18)6-11-13-10(4-5-17(11)2)7-12-14(15(13)19-3)21-8-20-12;/h7,11,18H,4-6,8H2,1-3H3;1H
• InChIKey: QFJCEZRQVGJYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247310
• PubChem CID: 71753136

CALCULATED PROPERTIES

• Acid pKa: 10.119345
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.62623227
• LogD (pH = 7.4): 1.0666251
• Log P: 1.5339618
• Molar Refractivity: 77.9674 cm^3
• Polarizability: 30.362532 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Z/E & Diastereomers
• Classification: Derivatives & analogs of Natural Compounds