N-cyclooctyl-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: 215199
• Molecular Formular: C35H36N4O3
• Molecular Mass: 560.68534
• Monoisotopic Mass: 560.27874103
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NC2CCCCCCC2)cc1
• Canonical SMILES: Cc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C35H36N4O3/c1-22-13-15-23(16-14-22)32-31-28(27-11-7-8-12-29(27)37-31)21-30-34(41)38(35(42)39(30)32)26-19-17-24(18-20-26)33(40)36-25-9-5-3-2-4-6-10-25/h7-8,11-20,25,30,32,37H,2-6,9-10,21H2,1H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: YIAFXAHTZHCJKF-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-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-cyclooctyl-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: 164271109
• PubChem CID: 16405822

CALCULATED PROPERTIES

• Acid pKa: 12.918118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.7105556
• LogD (pH = 7.4): 6.7105556
• Log P: 6.710557
• Molar Refractivity: 162.7639 cm^3
• Polarizability: 63.469193 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds