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

• ChemBase ID: 198254
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCOC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(n(c1=N)CCCOC(C)C)nc1n(c2=O)cccc1
• InChI: InChI=1S/C20H24N4O4/c1-4-27-20(26)14-12-15-18(22-16-8-5-6-9-23(16)19(15)25)24(17(14)21)10-7-11-28-13(2)3/h5-6,8-9,12-13,21H,4,7,10-11H2,1-3H3
• InChIKey: DFZGXZGPZHGSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-imino-2-oxo-7-[3-(propan-2-yloxy)propyl]-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-(3-isopropoxypropyl)-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: 164254164
• PubChem CID: 3707297

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5318555
• LogD (pH = 7.4): 1.5366505
• Log P: 1.536712
• Molar Refractivity: 127.418 cm^3
• Polarizability: 39.705883 Å^3
• Polar Surface Area: 95.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds