1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(piperidin-3-yl)-1H-1,3-benzodiazole hydrate trihydrochloride

• ChemBase ID: 155023
• Molecular Formular: C26H45Cl3N4O
• Molecular Mass: 536.0207
• Monoisotopic Mass: 534.26589512
• SMILES: CC1(CCCCCCC1)N1CCC(CC1)n1c2ccccc2nc1C1CCCNC1.O.Cl.Cl.Cl
• Canonical SMILES: CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2c1cccc2)C1CCCNC1.O.Cl.Cl.Cl
• InChI: InChI=1S/C26H40N4.3ClH.H2O/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21;;;;/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3;3*1H;1H2
• InChIKey: UQBVSGBDJOJHIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(piperidin-3-yl)-1H-1,3-benzodiazole hydrate trihydrochloride
• IUPAC Traditional name: 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(piperidin-3-yl)-1,3-benzodiazole hydrate trihydrochloride
• Synonyms: 1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3R)-3-piperidinyl]-1H-benzimidazole trihydrochloride hydrate; MCOPPB trihydrochloride hydrate

Database IDs

• CAS Number: 1028969-49-4(freebase)
• PubChem SID: 162249161
• PubChem CID: 71312057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9504247
• LogD (pH = 7.4): -0.51542693
• Log P: 4.861521
• Molar Refractivity: 124.889 cm^3
• Polarizability: 50.42628 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: ≥13 mg/mL
• Apperance: white to tan powder

Safety Information

• German water hazard class: 3
• Storage Temperature: room temp

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C26H40N4 · 3 HCl · xH2O

DETAILS

Sigma Aldrich - PZ0159

Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
MCOPPB trihydrochloride is a potent non-peptide nociceptin/orphanin FQ peptide (NOP)-receptor full agonist [or opioid-receptor-like-1 (ORL1) receptor agonist]. MCOPPB is the most potent novel non-peptide NOP full agonist in vitro and an orally potent anxiolytic in the mice. It inhibited signaling through the NOP receptor in the mouse brain, suggesting that it penetrated into the brain after it was orally administered. It did not affect locomotor activity or memory, nor did it contribute to ethanol-induced hypnosis.