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1-[1-(cyclooctylmethyl)-5-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-4-yl]-3-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride
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ChemBase ID:
154878
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Molecular Formular:
C24H36ClN3O2
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Molecular Mass:
434.01454
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Monoisotopic Mass:
433.24960509
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SMILES and InChIs
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
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Cite this record
CBID:154878 http://www.chembase.cn/molecule-154878.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[1-(cyclooctylmethyl)-5-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-4-yl]-3-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride
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IUPAC Traditional name
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1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)-5,6-dihydro-2H-pyridin-4-yl]-3-ethyl-1,3-benzodiazol-2-one hydrochloride
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Synonyms
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1-[1-(cyclooctylmethyl)-1,2,3,6-tetrahydro-5-(hydroxymethyl)-4-pyridinyl]-3-ethyl-1,3-dihydro-2Hbenzimidazol-2-one hydrochloride
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Trap-101 hydrochloride
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.046985
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.75409174
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LogD (pH = 7.4)
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2.5252285
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Log P
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3.4814777
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Molar Refractivity
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118.813 cm3
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Polarizability
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45.513676 Å3
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Polar Surface Area
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47.02 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
T5830
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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. |
PATENTS
PATENTS
PubChem Patent
Google Patent