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

• ChemBase ID: 197648
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(n(c1=N)CCc1ccc(cc1)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C23H22N4O4/c1-3-31-23(29)17-14-18-21(25-19-6-4-5-12-26(19)22(18)28)27(20(17)24)13-11-15-7-9-16(30-2)10-8-15/h4-10,12,14,24H,3,11,13H2,1-2H3
• InChIKey: BCGSPTNQSYENJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-imino-7-[2-(4-methoxyphenyl)ethyl]-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 6-imino-7-[2-(4-methoxyphenyl)ethyl]-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: 164253558
• PubChem CID: 3775143

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.601444
• LogD (pH = 7.4): 2.6057527
• Log P: 2.6058078
• Molar Refractivity: 138.1725 cm^3
• Polarizability: 43.66307 Å^3
• Polar Surface Area: 95.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds