(2S)-9-(2-chlorophenyl)-2-methyl-4-(3-methylbutyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 205908
• Molecular Formular: C26H28ClN3O2
• Molecular Mass: 449.97242
• Monoisotopic Mass: 449.18700483
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC(C)C)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: CC(CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1Cl)cccc3)C
• InChI: InChI=1S/C26H28ClN3O2/c1-16(2)12-13-29-15-22(31)30-14-19(17-8-4-6-10-20(17)27)23-18-9-5-7-11-21(18)28-24(23)26(30,3)25(29)32/h4-11,16,19,28H,12-15H2,1-3H3/t19?,26-/m0/s1
• InChIKey: YERCQOBOJFQDQM-SYCQMTRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-2-methyl-4-(3-methylbutyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(2-chlorophenyl)-2-methyl-4-(3-methylbutyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164261818
• PubChem CID: 16401478

CALCULATED PROPERTIES

• Acid pKa: 14.901651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.378372
• LogD (pH = 7.4): 4.378372
• Log P: 4.378372
• Molar Refractivity: 126.5388 cm^3
• Polarizability: 50.039368 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds