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

• ChemBase ID: 200275
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: c12C(C/C(=N/O)/C3CC=C(CC3)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\C1CCC(=CC1)C)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C21H28N2O4/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/h4,10,14,17,24H,5-9,11-12H2,1-3H3/b22-16-
• InChIKey: LURJWDVAWXQBDF-JWGURIENSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256185
• PubChem CID: 9636240

CALCULATED PROPERTIES

• Acid pKa: 9.729883
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2410852
• LogD (pH = 7.4): 2.9590096
• Log P: 3.3829677
• Molar Refractivity: 104.5682 cm^3
• Polarizability: 40.41961 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Syn/Anti (3:1)
• Classification: Rare Derivatives of Natural Compounds