6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(propan-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

• ChemBase ID: 200439
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1C(C)C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc2c(n(c1=N)C(C)C)nc1n(c2=O)cccc1
• InChI: InChI=1S/C23H23N5O3/c1-14(2)28-20(24)17(22(29)25-13-15-7-9-16(31-3)10-8-15)12-18-21(28)26-19-6-4-5-11-27(19)23(18)30/h4-12,14,24H,13H2,1-3H3,(H,25,29)
• InChIKey: GIYOUEWDWQKDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(propan-2-yl)-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• IUPAC Traditional name: 6-imino-7-isopropyl-N-[(4-methoxyphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

Database IDs

• PubChem SID: 164256349
• PubChem CID: 3700910

CALCULATED PROPERTIES

• Acid pKa: 15.040998
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7486154
• LogD (pH = 7.4): 1.7709355
• Log P: 1.7712277
• Molar Refractivity: 139.7861 cm^3
• Polarizability: 44.172626 Å^3
• Polar Surface Area: 98.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds