General Information of the Compound
Compound ID
CP0879013
Compound Name
N-(2-(4-Benzylpiperidin-1-yl)ethyl)quinoline-2-carboxamide
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Structure
Formula
C24H27N3O
Molecular Weight
373.5
Canonical SMILES
O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2n1
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InChI
InChI=1S/C24H27N3O/c28-24(23-11-10-21-8-4-5-9-22(21)26-23)25-14-17-27-15-12-20(13-16-27)18-19-6-2-1-3-7-19/h1-11,20H,12-18H2,(H,25,28)
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InChIKey
DHGQDGVOFHPDSG-UHFFFAOYSA-N
Physicochemical Property
logP
3.9193
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
45.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 122188776
ChEMBL ID
CHEMBL3613153
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: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 275 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 786 nM
   TI
   LI
   LO
   TS