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

• ChemBase ID: 190739
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/C=C/C1C(=CCCC1(C)C)C
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\C=C\C1C(=CCCC1(C)C)C
• InChI: InChI=1S/C25H34N2O4/c1-16-7-6-11-25(2,3)19(16)9-8-18(26-28)14-20-22-17(10-12-27(20)4)13-21-23(24(22)29-5)31-15-30-21/h7-9,13,19-20,28H,6,10-12,14-15H2,1-5H3/b9-8?,26-18+
• InChIKey: SVSPODGIYWQUSW-WCIDBKIISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246649
• PubChem CID: 42648567

CALCULATED PROPERTIES

• Acid pKa: 10.572878
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5301373
• LogD (pH = 7.4): 4.2438316
• Log P: 4.7469635
• Molar Refractivity: 123.8613 cm^3
• Polarizability: 47.539917 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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