(2S)-9-(2-chlorophenyl)-4-cyclopentyl-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: 204102
• Molecular Formular: C26H26ClN3O2
• Molecular Mass: 447.95654
• Monoisotopic Mass: 447.17135477
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CCCC1)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: Clc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CCCC1
• InChI: InChI=1S/C26H26ClN3O2/c1-26-24-23(18-11-5-7-13-21(18)28-24)19(17-10-4-6-12-20(17)27)14-30(26)22(31)15-29(25(26)32)16-8-2-3-9-16/h4-7,10-13,16,19,28H,2-3,8-9,14-15H2,1H3/t19?,26-/m0/s1
• InChIKey: RNOYJOJCIVFFEG-SYCQMTRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-4-cyclopentyl-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-(2-chlorophenyl)-4-cyclopentyl-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: 164260012
• PubChem CID: 16401054

CALCULATED PROPERTIES

• Acid pKa: 14.901647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.122156
• LogD (pH = 7.4): 4.1221557
• Log P: 4.122156
• Molar Refractivity: 124.5298 cm^3
• Polarizability: 49.30853 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds