General Information of the Compound
Compound ID
CP0397818
Compound Name
(3aR,7aR)-1-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-octahydro-benzoimidazol-2-one
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Structure
Formula
C27H35N3O
Molecular Weight
417.597
Canonical SMILES
O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
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InChI
InChI=1S/C27H35N3O/c31-27-28-25-13-7-8-14-26(25)30(27)23-15-18-29(19-16-23)20-17-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,23-26H,7-8,13-20H2,(H,28,31)/t25-,26-/m1/s1
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InChIKey
OQAUWTYZPSDQCA-CLJLJLNGSA-N
Physicochemical Property
logP
5.0094
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
35.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 10202108
SID: 15200241
ChEMBL ID
CHEMBL27539
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 27 nM
   TI
   LI
   LO
   TS
Protein ID: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 437 nM
   TI
   LI
   LO
   TS