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

• ChemBase ID: 201359
• Molecular Formular: C24H25N5O4
• Molecular Mass: 447.4864
• Monoisotopic Mass: 447.19065431
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCOC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C24H25N5O4/c1-32-14-13-29-21(25)18(23(30)26-11-10-16-6-8-17(33-2)9-7-16)15-19-22(29)27-20-5-3-4-12-28(20)24(19)31/h3-9,12,15,25H,10-11,13-14H2,1-2H3,(H,26,30)
• InChIKey: FNGRCIRMEMHOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-7-(2-methoxyethyl)-N-[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-carboxamide
• IUPAC Traditional name: 6-imino-7-(2-methoxyethyl)-N-[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-carboxamide

Database IDs

• PubChem SID: 164257269
• PubChem CID: 3746800

CALCULATED PROPERTIES

• Acid pKa: 15.180267
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2298988
• LogD (pH = 7.4): 1.2394079
• Log P: 1.2395304
• Molar Refractivity: 146.4172 cm^3
• Polarizability: 46.721474 Å^3
• Polar Surface Area: 107.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds