7-butyl-6-imino-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: 199834
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: CCCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C25H27N5O3/c1-3-4-14-30-22(26)19(24(31)27-13-12-17-8-10-18(33-2)11-9-17)16-20-23(30)28-21-7-5-6-15-29(21)25(20)32/h5-11,15-16,26H,3-4,12-14H2,1-2H3,(H,27,31)
• InChIKey: MPQXETCPRHQGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-butyl-6-imino-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: 7-butyl-6-imino-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: 164255744
• PubChem CID: 3709827

CALCULATED PROPERTIES

• Acid pKa: 15.288779
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5759308
• LogD (pH = 7.4): 2.6099534
• Log P: 2.610405
• Molar Refractivity: 149.2473 cm^3
• Polarizability: 47.853054 Å^3
• Polar Surface Area: 98.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds