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

• ChemBase ID: 185665
• Molecular Formular: C21H19N5O3
• Molecular Mass: 389.40726
• Monoisotopic Mass: 389.14878949
• SMILES: c12c(c(=O)n3c(n2)ccc(c3)C)cc(c(=N)n1Cc1cnccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(n(c1=N)Cc1cccnc1)nc1n(c2=O)cc(cc1)C
• InChI: InChI=1S/C21H19N5O3/c1-3-29-21(28)15-9-16-19(24-17-7-6-13(2)11-25(17)20(16)27)26(18(15)22)12-14-5-4-8-23-10-14/h4-11,22H,3,12H2,1-2H3
• InChIKey: VQGDCICFXJACPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241575
• PubChem CID: 1110761

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4914856
• LogD (pH = 7.4): 1.5003921
• Log P: 1.5005068
• Molar Refractivity: 129.0794 cm^3
• Polarizability: 40.3234 Å^3
• Polar Surface Area: 98.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds