(E)-N-({3-ethoxy-4-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]phenyl}methylidene)hydroxylamine

• ChemBase ID: 192921
• Molecular Formular: C24H26N2O6
• Molecular Mass: 438.47304
• Monoisotopic Mass: 438.17908656
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1c(cc(/C=N/O)cc1)OCC)C)OCO3)OC
• Canonical SMILES: CCOc1cc(/C=N/O)ccc1OCC#CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C24H26N2O6/c1-4-29-20-12-16(14-25-27)7-8-19(20)30-11-5-6-18-22-17(9-10-26(18)2)13-21-23(24(22)28-3)32-15-31-21/h7-8,12-14,18,27H,4,9-11,15H2,1-3H3/b25-14+
• InChIKey: IUMMRDLSWMGRRM-AFUMVMLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-({3-ethoxy-4-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]phenyl}methylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-({3-ethoxy-4-[(3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]phenyl}methylidene)hydroxylamine

Database IDs

• PubChem SID: 164248831
• PubChem CID: 9631771

CALCULATED PROPERTIES

• Acid pKa: 8.119837
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.7215345
• LogD (pH = 7.4): 3.4141262
• Log P: 3.4194837
• Molar Refractivity: 120.5437 cm^3
• Polarizability: 45.72165 Å^3
• Polar Surface Area: 81.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds