General Information of the Compound
Compound ID
CP0472129
Compound Name
(4-methylpiperidin-1-yl)(6-(2-(1-methylpyrrolidin-2-yl)ethoxy)naphthalen-2-yl)methanone
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Structure
Formula
C24H32N2O2
Molecular Weight
380.532
Canonical SMILES
CC1CCN(CC1)C(=O)c1ccc2cc(OCCC3CCCN3C)ccc2c1
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InChI
InChI=1S/C24H32N2O2/c1-18-9-13-26(14-10-18)24(27)21-6-5-20-17-23(8-7-19(20)16-21)28-15-11-22-4-3-12-25(22)2/h5-8,16-18,22H,3-4,9-15H2,1-2H3
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InChIKey
BGOMQIUNKLIQLP-UHFFFAOYSA-N
Physicochemical Property
logP
4.575
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
32.78
Hydrogen Bond Donor Count
0
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: 45270277
ChEMBL ID
CHEMBL563869
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 571 nM
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