General Information of the Compound
Compound ID
CP0455560
Compound Name
N-(2-methoxy-6-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
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Structure
Formula
C20H25N3O3
Molecular Weight
355.438
Canonical SMILES
COc1cccc(C)c1NC(=O)CN1CCC(CC1)c1cccc[n+]1[O-]
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InChI
InChI=1S/C20H25N3O3/c1-15-6-5-8-18(26-2)20(15)21-19(24)14-22-12-9-16(10-13-22)17-7-3-4-11-23(17)25/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,21,24)
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InChIKey
YIKZHUAXGQSKCC-UHFFFAOYSA-N
Physicochemical Property
logP
2.45512
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
68.51
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 10405922
SID: 15423238
ChEMBL ID
CHEMBL219565
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: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 340 nM
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