(Z)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino 4-nitrobenzoate

• ChemBase ID: 193491
• Molecular Formular: C27H23N3O8
• Molecular Mass: 517.48682
• Monoisotopic Mass: 517.14851471
• SMILES: C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)(\c1c2cc(c(cc2ccn1)OC)OC)/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C(=N/OC(=O)c1ccc(cc1)[N+](=O)[O-])/c1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C27H23N3O8/c1-34-21-10-7-18(14-22(21)35-2)25(29-38-27(31)16-5-8-19(9-6-16)30(32)33)26-20-15-24(37-4)23(36-3)13-17(20)11-12-28-26/h5-15H,1-4H3/b29-25-
• InChIKey: AJPTWUPZGHITLE-GNVQSUKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino 4-nitrobenzoate
• IUPAC Traditional name: (Z)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino 4-nitrobenzoate

Database IDs

• PubChem SID: 164249401
• PubChem CID: 6875813

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 5.1023617
• LogD (pH = 7.4): 5.1060524
• Log P: 5.1060996
• Molar Refractivity: 137.376 cm^3
• Polarizability: 53.19995 Å^3
• Polar Surface Area: 134.29 Å^2
• Rotatable Bonds: 10

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds