General Information of the Compound
Compound ID
CP0409504
Compound Name
(3aR,7aR)-1-[1-(4-Propyl-cyclohexyl)-piperidin-4-yl]-octahydro-benzoimidazol-2-one
    Show/Hide
Structure
Formula
C21H37N3O
Molecular Weight
347.547
Canonical SMILES
CCCC1CCC(CC1)N1CCC(CC1)N1[C@@H]2CCCC[C@H]2NC1=O
    Show/Hide
InChI
InChI=1S/C21H37N3O/c1-2-5-16-8-10-17(11-9-16)23-14-12-18(13-15-23)24-20-7-4-3-6-19(20)22-21(24)25/h16-20H,2-15H2,1H3,(H,22,25)/t16?,17?,19-,20-/m1/s1
    Show/Hide
InChIKey
DNNKEQQXHHYJON-OTGCGEFBSA-N
Physicochemical Property
logP
4.1461
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
35.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
25

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10154739
SID: 15147818
ChEMBL ID
CHEMBL26681
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 = 435 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 = 634 nM
   TI
   LI
   LO
   TS