(2S)-9-(4-chlorophenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 207925
• Molecular Formular: C26H28ClN3O3
• Molecular Mass: 465.97182
• Monoisotopic Mass: 465.18191945
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCCO)c1ccc(cc1)Cl)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Cl)cccc3
• InChI: InChI=1S/C26H28ClN3O3/c1-26-24-23(19-7-3-4-8-21(19)28-24)20(17-9-11-18(27)12-10-17)15-30(26)22(32)16-29(25(26)33)13-5-2-6-14-31/h3-4,7-12,20,28,31H,2,5-6,13-16H2,1H3/t20?,26-/m0/s1
• InChIKey: YWFYBHROXOHVSL-GHZUAHJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-chlorophenyl)-4-(5-hydroxypentyl)-2-methyl-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)-4-(5-hydroxypentyl)-2-methyl-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: 164263835
• PubChem CID: 16401992

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0992432
• LogD (pH = 7.4): 3.0992432
• Log P: 3.0992432
• Molar Refractivity: 128.5199 cm^3
• Polarizability: 50.651722 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds