N-cyclohexyl-2-[(15S)-10-methyl-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: 211529
• Molecular Formular: C27H28N4O3
• Molecular Mass: 456.53622
• Monoisotopic Mass: 456.21614078
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NC2CCCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1)NC1CCCCC1
• InChI: InChI=1S/C27H28N4O3/c1-16-24-20(18-11-5-7-13-21(18)29-24)15-23-26(33)31(27(34)30(16)23)22-14-8-6-12-19(22)25(32)28-17-9-3-2-4-10-17/h5-8,11-14,16-17,23,29H,2-4,9-10,15H2,1H3,(H,28,32)/t16?,23-/m0/s1
• InChIKey: JQDGAAZBELGTEK-KESSSICBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-[(15S)-10-methyl-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-cyclohexyl-2-[(15S)-10-methyl-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: 164267439
• PubChem CID: 16403918

CALCULATED PROPERTIES

• Acid pKa: 12.923816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9403327
• LogD (pH = 7.4): 3.9403317
• Log P: 3.9403331
• Molar Refractivity: 128.6567 cm^3
• Polarizability: 50.261005 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds