N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]cyclohexanecarboxamide

• ChemBase ID: 192108
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)NC(=O)C1CCCCC1)c1c([nH]2)cccc1
• Canonical SMILES: O=C(C1CCCCC1)NN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N4O3/c1-23(2)20-16(15-10-6-7-11-17(15)24-20)12-18-22(30)26(13-19(28)27(18)23)25-21(29)14-8-4-3-5-9-14/h6-7,10-11,14,18,24H,3-5,8-9,12-13H2,1-2H3,(H,25,29)/t18-/m0/s1
• InChIKey: IWZNXUATPAFGBY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]cyclohexanecarboxamide

Database IDs

• PubChem SID: 164248018
• PubChem CID: 1770058

CALCULATED PROPERTIES

• Acid pKa: 10.592689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.229392
• LogD (pH = 7.4): 2.2291484
• Log P: 2.2293952
• Molar Refractivity: 112.2603 cm^3
• Polarizability: 44.586243 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds