6-imino-N,7-bis[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: 198455
• Molecular Formular: C30H29N5O4
• Molecular Mass: 523.58236
• Monoisotopic Mass: 523.22195443
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cc2c(n(c1=N)CCc1ccc(cc1)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C30H29N5O4/c1-38-22-10-6-20(7-11-22)14-16-32-29(36)24-19-25-28(33-26-5-3-4-17-34(26)30(25)37)35(27(24)31)18-15-21-8-12-23(39-2)13-9-21/h3-13,17,19,31H,14-16,18H2,1-2H3,(H,32,36)
• InChIKey: BWJRSLIXUHQNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-N,7-bis[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-N,7-bis[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: 164254365
• PubChem CID: 3745570

CALCULATED PROPERTIES

• Acid pKa: 15.17915
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.1141372
• LogD (pH = 7.4): 3.1416073
• Log P: 3.141969
• Molar Refractivity: 171.2045 cm^3
• Polarizability: 56.20328 Å^3
• Polar Surface Area: 107.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds