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

• ChemBase ID: 185651
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c12c(c(=O)n3c(n2)ccc(c3)C)cc(c(=N)n1Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(n(c1=N)Cc1ccccc1)nc1n(c2=O)cc(cc1)C
• InChI: InChI=1S/C22H20N4O3/c1-3-29-22(28)16-11-17-20(24-18-10-9-14(2)12-25(18)21(17)27)26(19(16)23)13-15-7-5-4-6-8-15/h4-12,23H,3,13H2,1-2H3
• InChIKey: GUJSZFIBFIISGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-benzyl-6-imino-13-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: ethyl 7-benzyl-6-imino-13-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: 164241561
• PubChem CID: 989075

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7169514
• LogD (pH = 7.4): 2.7181637
• Log P: 2.7181792
• Molar Refractivity: 131.2363 cm^3
• Polarizability: 41.20786 Å^3
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds