methyl 6-imino-13-methyl-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: 198524
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c12c(c(=O)n3c(n1)ccc(c3)C)cc(c(=N)n2CCCOC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n(c1=N)CCCOC(C)C)nc1n(c2=O)cc(cc1)C
• InChI: InChI=1S/C20H24N4O4/c1-12(2)28-9-5-8-23-17(21)14(20(26)27-4)10-15-18(23)22-16-7-6-13(3)11-24(16)19(15)25/h6-7,10-12,21H,5,8-9H2,1-4H3
• InChIKey: CYHUCDMECWSVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-imino-13-methyl-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: methyl 6-imino-7-(3-isopropoxypropyl)-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: 164254434
• PubChem CID: 3709898

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4183605
• LogD (pH = 7.4): 1.4232032
• Log P: 1.4232653
• Molar Refractivity: 126.9514 cm^3
• Polarizability: 39.705883 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