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

• ChemBase ID: 187776
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/Cc1ccc(OC(C)C)cc1
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C24H30N2O5/c1-15(2)31-19-7-5-16(6-8-19)11-18(25-27)13-20-22-17(9-10-26(20)3)12-21-23(24(22)28-4)30-14-29-21/h5-8,12,15,20,27H,9-11,13-14H2,1-4H3/b25-18+
• InChIKey: GDGOCISBYQZCJR-XIEYBQDHSA-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}-3-[4-(propan-2-yloxy)phenyl]propan-2-ylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(4-isopropoxyphenyl)-3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-ylidene]hydroxylamine

Database IDs

• PubChem SID: 164243686
• PubChem CID: 9633738

CALCULATED PROPERTIES

• Acid pKa: 9.31686
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7690746
• LogD (pH = 7.4): 3.4443614
• Log P: 3.7063682
• Molar Refractivity: 118.3199 cm^3
• Polarizability: 46.133633 Å^3
• Polar Surface Area: 72.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds