1-[1-(cyclooctylmethyl)-5-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-4-yl]-3-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride

• ChemBase ID: 154878
• Molecular Formular: C24H36ClN3O2
• Molecular Mass: 434.01454
• Monoisotopic Mass: 433.24960509
• SMILES: CCn1c2ccccc2n(c1=O)C1=C(CN(CC1)CC1CCCCCCC1)CO.Cl
• Canonical SMILES: OCC1=C(CCN(C1)CC1CCCCCCC1)n1c(=O)n(c2c1cccc2)CC.Cl
• InChI: InChI=1S/C24H35N3O2.ClH/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19;/h8-9,12-13,19,28H,2-7,10-11,14-18H2,1H3;1H
• InChIKey: YEVMLMQAMCKVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclooctylmethyl)-5-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-4-yl]-3-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride
• IUPAC Traditional name: 1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)-5,6-dihydro-2H-pyridin-4-yl]-3-ethyl-1,3-benzodiazol-2-one hydrochloride
• Synonyms: 1-[1-(cyclooctylmethyl)-1,2,3,6-tetrahydro-5-(hydroxymethyl)-4-pyridinyl]-3-ethyl-1,3-dihydro-2Hbenzimidazol-2-one hydrochloride; Trap-101 hydrochloride

Database IDs

• CAS Number: 1216621-00-9
• MDL Number: MFCD09971083
• PubChem SID: 162249016
• PubChem CID: 56972178

CALCULATED PROPERTIES

• Acid pKa: 15.046985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75409174
• LogD (pH = 7.4): 2.5252285
• Log P: 3.4814777
• Molar Refractivity: 118.813 cm^3
• Polarizability: 45.513676 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ≥10 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H35N3O2·HCl

DETAILS

Sigma Aldrich - T5830

Biochem/physiol Actions
Trap-101 Hydrochloride is a nociceptin/orphanin FQ peptide (NOP) receptor blocker. Trap-101 acts as an inverse agonist. Trap-101 had been found to be an effective NOP receptor antagonist both in vitro and in vivo, with equivalent potency to J113397.