General Information of the Compound
Compound ID
CP0004369
Compound Name
8-methoxy-4-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium;iodide
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Structure
Formula
C14H20INO
Molecular Weight
345.224
Canonical SMILES
[I-].COc1ccc2C3CCC[N+]3(C)CCc2c1
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InChI
InChI=1S/C14H20NO.HI/c1-15-8-3-4-14(15)13-6-5-12(16-2)10-11(13)7-9-15;/h5-6,10,14H,3-4,7-9H2,1-2H3;1H/q+1;/p-1
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InChIKey
KOLCADRWYFMZFP-UHFFFAOYSA-M
Physicochemical Property
logP
-0.4632
Rotatable Bonds
1
Heavy Atom Count
17
Polar Areas
9.23
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
17

"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: 137632866
ChEMBL ID
CHEMBL4067385
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: PT01846, Neuronal acetylcholine receptor subunit alpha-7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 5200 nM
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