N-(4-ethylphenyl)-4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 215106
• Molecular Formular: C35H30N4O3
• Molecular Mass: 554.6377
• Monoisotopic Mass: 554.23179084
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)Nc2ccc(cc2)CC)cc1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C35H30N4O3/c1-3-22-10-16-25(17-11-22)36-33(40)24-14-18-26(19-15-24)38-34(41)30-20-28-27-6-4-5-7-29(27)37-31(28)32(39(30)35(38)42)23-12-8-21(2)9-13-23/h4-19,30,32,37H,3,20H2,1-2H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: AIRJXXHXQGYYHB-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)-4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC Traditional name: N-(4-ethylphenyl)-4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

Database IDs

• PubChem SID: 164271016
• PubChem CID: 16405744

CALCULATED PROPERTIES

• Acid pKa: 12.092568
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.9977074
• LogD (pH = 7.4): 6.9976993
• Log P: 6.9977074
• Molar Refractivity: 163.7483 cm^3
• Polarizability: 62.85797 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds