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

• ChemBase ID: 207889
• Molecular Formular: C26H28ClN3O2
• Molecular Mass: 449.97242
• Monoisotopic Mass: 449.18700483
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCC)c1ccc(cc1)Cl)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Cl)cccc3
• InChI: InChI=1S/C26H28ClN3O2/c1-3-4-7-14-29-16-22(31)30-15-20(17-10-12-18(27)13-11-17)23-19-8-5-6-9-21(19)28-24(23)26(30,2)25(29)32/h5-6,8-13,20,28H,3-4,7,14-16H2,1-2H3/t20?,26-/m0/s1
• InChIKey: JCBNIGDJJIATDY-GHZUAHJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-chlorophenyl)-2-methyl-4-pentyl-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-(4-chlorophenyl)-2-methyl-4-pentyl-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: 164263799
• PubChem CID: 16401974

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5359216
• LogD (pH = 7.4): 4.5359216
• Log P: 4.5359216
• Molar Refractivity: 126.5912 cm^3
• Polarizability: 50.03548 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds