methyl 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: 195498
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCOC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n(c1=N)CCCOC(C)C)nc1n(c2=O)cccc1
• InChI: InChI=1S/C19H22N4O4/c1-12(2)27-10-6-9-23-16(20)13(19(25)26-3)11-14-17(23)21-15-7-4-5-8-22(15)18(14)24/h4-5,7-8,11-12,20H,6,9-10H2,1-3H3
• InChIKey: IXUZBAYTXRHLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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: methyl 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: 164251408
• PubChem CID: 3782767

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1749985
• LogD (pH = 7.4): 1.179842
• Log P: 1.1799041
• Molar Refractivity: 122.6694 cm^3
• Polarizability: 37.871716 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