General Information of the Compound
Compound ID
CP0405142
Compound Name
2-benzyl-1'-(4-tert-butylcyclohexyl)-2,3-dihydro-1H-spiro[isoquinoline-4,4'-piperidine]-3-one
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Structure
Formula
C30H40N2O
Molecular Weight
444.663
Canonical SMILES
CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1ccccc21
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InChI
InChI=1S/C30H40N2O/c1-29(2,3)25-13-15-26(16-14-25)31-19-17-30(18-20-31)27-12-8-7-11-24(27)22-32(28(30)33)21-23-9-5-4-6-10-23/h4-12,25-26H,13-22H2,1-3H3
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InChIKey
VNICAVLHEOTYOU-UHFFFAOYSA-N
Physicochemical Property
logP
6.1675
Rotatable Bonds
3
Heavy Atom Count
33
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
33

"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: 24776404
ChEMBL ID
CHEMBL272805
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: PT01200, Delta-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 97 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 215 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 = 51 nM
   TI
   LI
   LO
   TS