methyl 7-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: 192258
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n(c1=N)CC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C15H14N4O3/c1-3-18-12(16)9(15(21)22-2)8-10-13(18)17-11-6-4-5-7-19(11)14(10)20/h4-8,16H,3H2,1-2H3
• InChIKey: PCLFWMZRUWFRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-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-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: 164248168
• PubChem CID: 649167

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7439277
• LogD (pH = 7.4): 0.7502634
• Log P: 0.7503448
• Molar Refractivity: 102.3417 cm^3
• Polarizability: 29.815641 Å^3
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds