General Information of the Compound
Compound ID
CP0337664
Compound Name
8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-methyl-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
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Synonyms
[3H]methylspiperone
1,3,8-Triazaspiro(45)decan-4-one, 8-(4-(4-fluorophenyl)-4-oxobutyl)-3-methyl-1-phenyl-
3-N-Methylspiperone
5U54JM2T8G
8-(4-(4-Fluorophenyl)-4-oxobutyl)-3-methyl-1-phenyl-1,3,8-triazaspiro(45)decan-4-one
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[45]decan-4-one
87539-19-3
C24H28FN3O2
CHEMBL267932
Mespiperone
N-METHYLSPIPERONE
N-Methylspiperone
N-Methylspiroperidol
UNII-5U54JM2T8G
[3H]N-methylspiperone
[3H]methylspiperone
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Structure
Formula
C24H28FN3O2
Molecular Weight
409.505
Canonical SMILES
CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
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InChI
InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3
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InChIKey
QHJLPOSPWKZACG-UHFFFAOYSA-N
CAS
87539-19-3
Physicochemical Property
logP
3.5593
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
43.86
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 119146
SID: 14830999
ChEMBL ID
CHEMBL267932
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: PT01005, D(2) dopamine receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 0.133 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 0.265 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( [3H]N-methylspiperone )
Drug Name [3H]N-methylspiperone
Target(s)
Dopamine D4 receptor (D4R)
 Target Info 
Antagonist
5-HT 2A receptor (HTR2A)
 Target Info 
Antagonist
Dopamine D2 receptor (D2R)
 Target Info 
Antagonist