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

• ChemBase ID: 199295
• Molecular Formular: C29H27N5O4
• Molecular Mass: 509.55578
• Monoisotopic Mass: 509.20630437
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1Cc1ccc(cc1)OC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cc2c(n(c1=N)Cc1ccc(cc1)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C29H27N5O4/c1-37-21-10-6-19(7-11-21)14-15-31-28(35)23-17-24-27(32-25-5-3-4-16-33(25)29(24)36)34(26(23)30)18-20-8-12-22(38-2)13-9-20/h3-13,16-17,30H,14-15,18H2,1-2H3,(H,31,35)
• InChIKey: DXTBJYPNAZBDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-[(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
• IUPAC Traditional name: 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-[(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: 164255205
• PubChem CID: 3503753

CALCULATED PROPERTIES

• Acid pKa: 15.056047
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.845373
• LogD (pH = 7.4): 2.853207
• Log P: 2.8533077
• Molar Refractivity: 166.4495 cm^3
• Polarizability: 54.43729 Å^3
• Polar Surface Area: 107.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds