General Information of the Compound
Compound ID
CP0391252
Compound Name
1-(2-Isochroman-1-yl-ethyl)-4-(4-methoxy-phenyl)-piperazine
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Structure
Formula
C22H28N2O2
Molecular Weight
352.478
Canonical SMILES
COc1ccc(cc1)N1CCN(CCC2OCCc3ccccc23)CC1
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InChI
InChI=1S/C22H28N2O2/c1-25-20-8-6-19(7-9-20)24-15-13-23(14-16-24)12-10-22-21-5-3-2-4-18(21)11-17-26-22/h2-9,22H,10-17H2,1H3
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InChIKey
IAUNACXRZSWWJT-UHFFFAOYSA-N
Physicochemical Property
logP
3.5213
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
24.94
Hydrogen Bond Donor Count
0
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: 9863333
SID: 14827842
ChEMBL ID
CHEMBL71724
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: PT06668, 5-hydroxytryptamine receptor 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 7242 nM
   TI
   LI
   LO
   TS
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 6.7 nM
   TI
   LI
   LO
   TS