N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-(hexyloxy)benzamide

• ChemBase ID: 192772
• Molecular Formular: C33H38N2O6
• Molecular Mass: 558.66462
• Monoisotopic Mass: 558.27298695
• SMILES: C(=O)(c1c(OCCCCCC)cccc1)Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: CCCCCCOc1ccccc1C(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C33H38N2O6/c1-6-7-8-11-16-41-28-13-10-9-12-24(28)33(36)35-26-21-32(40-5)30(38-3)19-23(26)17-27-25-20-31(39-4)29(37-2)18-22(25)14-15-34-27/h9-10,12-15,18-21H,6-8,11,16-17H2,1-5H3,(H,35,36)
• InChIKey: VEKNGZXXXKIIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-(hexyloxy)benzamide
• IUPAC Traditional name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-(hexyloxy)benzamide

Database IDs

• PubChem SID: 164248682
• PubChem CID: 3828005

CALCULATED PROPERTIES

• Acid pKa: 10.977207
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.6732125
• LogD (pH = 7.4): 6.211914
• Log P: 6.227325
• Molar Refractivity: 160.5898 cm^3
• Polarizability: 62.699177 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds