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

• ChemBase ID: 191777
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/CCC=C(C)C
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\CCC=C(C)C
• InChI: InChI=1S/C20H28N2O4/c1-13(2)6-5-7-15(21-23)11-16-18-14(8-9-22(16)3)10-17-19(20(18)24-4)26-12-25-17/h6,10,16,23H,5,7-9,11-12H2,1-4H3/b21-15+
• InChIKey: ZWCOOCOWDXKMES-RCCKNPSSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247687
• PubChem CID: 6150944

CALCULATED PROPERTIES

• Acid pKa: 10.005125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2212796
• LogD (pH = 7.4): 2.9322941
• Log P: 3.4496431
• Molar Refractivity: 101.7959 cm^3
• Polarizability: 39.305374 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Syn/Anti (~3:2)
• Classification: Rare Derivatives of Natural Compounds