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

• ChemBase ID: 191212
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c12C(CC(=NO)c3ccc(cc3)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: ON=C(c1ccc(cc1)C)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C21H24N2O4/c1-13-4-6-14(7-5-13)16(22-24)11-17-19-15(8-9-23(17)2)10-18-20(21(19)25-3)27-12-26-18/h4-7,10,17,24H,8-9,11-12H2,1-3H3
• InChIKey: MVDDOMAAIMLAQN-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-(4-methylphenyl)ethylidene)hydroxylamine
• IUPAC Traditional name: N-(2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(4-methylphenyl)ethylidene)hydroxylamine

Database IDs

• PubChem SID: 164247122
• PubChem CID: 3794481

CALCULATED PROPERTIES

• Acid pKa: 7.132102
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2650913
• LogD (pH = 7.4): 2.687835
• Log P: 2.777502
• Molar Refractivity: 103.2746 cm^3
• Polarizability: 39.8412 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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