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

• ChemBase ID: 193112
• Molecular Formular: C26H23N3O6
• Molecular Mass: 473.47732
• Monoisotopic Mass: 473.15868547
• SMILES: C(=N\OC(=O)c1cnccc1)(\c1c2cc(c(cc2ccn1)OC)OC)/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C(=N/OC(=O)c1cccnc1)/c1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C26H23N3O6/c1-31-20-8-7-17(13-21(20)32-2)24(29-35-26(30)18-6-5-10-27-15-18)25-19-14-23(34-4)22(33-3)12-16(19)9-11-28-25/h5-15H,1-4H3/b29-24-
• InChIKey: UBAKJJZPNPUASP-OLFWJLLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249022
• PubChem CID: 6875743

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.9431362
• LogD (pH = 7.4): 3.9483762
• Log P: 3.9484432
• Molar Refractivity: 127.8944 cm^3
• Polarizability: 50.420567 Å^3
• Polar Surface Area: 101.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds