methyl 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

• ChemBase ID: 197326
• Molecular Formular: C23H22N4O5
• Molecular Mass: 434.44458
• Monoisotopic Mass: 434.15901982
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n(c1=N)CCc1ccc(c(c1)OC)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C23H22N4O5/c1-30-17-8-7-14(12-18(17)31-2)9-11-27-20(24)15(23(29)32-3)13-16-21(27)25-19-6-4-5-10-26(19)22(16)28/h4-8,10,12-13,24H,9,11H2,1-3H3
• InChIKey: SQJUIDLHECTVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• IUPAC Traditional name: methyl 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

Database IDs

• PubChem SID: 164253236
• PubChem CID: 3779149

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0869112
• LogD (pH = 7.4): 2.0912728
• Log P: 2.0913286
• Molar Refractivity: 139.8871 cm^3
• Polarizability: 44.363907 Å^3
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds