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

• ChemBase ID: 197341
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: c12c(c(=O)n3c(n2)c(ccc3)C)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)cccc1C
• InChI: InChI=1S/C24H24N4O5/c1-14-6-5-10-28-21(14)26-22-17(23(28)29)13-16(24(30)33-4)20(25)27(22)11-9-15-7-8-18(31-2)19(12-15)32-3/h5-8,10,12-13,25H,9,11H2,1-4H3
• InChIKey: MBFJXPBYBJHAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-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-11-methyl-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: 164253251
• PubChem CID: 4265747

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4825208
• LogD (pH = 7.4): 2.486824
• Log P: 2.486879
• Molar Refractivity: 144.2442 cm^3
• Polarizability: 46.198956 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