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

• ChemBase ID: 191069
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1occc1
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1ccco1
• InChI: InChI=1S/C25H24N2O6/c1-29-21-11-15-7-8-26-19(17(15)13-23(21)31-3)10-16-12-22(30-2)24(32-4)14-18(16)27-25(28)20-6-5-9-33-20/h5-9,11-14H,10H2,1-4H3,(H,27,28)
• InChIKey: RJOQHVWKIKROAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246979
• PubChem CID: 1761929

CALCULATED PROPERTIES

• Acid pKa: 9.881226
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6781368
• LogD (pH = 7.4): 3.215532
• Log P: 3.2322066
• Molar Refractivity: 123.4419 cm^3
• Polarizability: 47.842945 Å^3
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds