(2S)-9-(4-bromophenyl)-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: 208024
• Molecular Formular: C26H26BrN3O2
• Molecular Mass: 492.40754
• Monoisotopic Mass: 491.12083909
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CCCC1)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Brc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CCCC1
• InChI: InChI=1S/C26H26BrN3O2/c1-26-24-23(19-8-4-5-9-21(19)28-24)20(16-10-12-17(27)13-11-16)14-30(26)22(31)15-29(25(26)32)18-6-2-3-7-18/h4-5,8-13,18,20,28H,2-3,6-7,14-15H2,1H3/t20?,26-/m0/s1
• InChIKey: SUSINELVNLFRLF-GHZUAHJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-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-(4-bromophenyl)-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: 164263934
• PubChem CID: 16402043

CALCULATED PROPERTIES

• Acid pKa: 14.902279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.286864
• LogD (pH = 7.4): 4.286864
• Log P: 4.286864
• Molar Refractivity: 127.3478 cm^3
• Polarizability: 50.115334 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds