General Information of the Compound
Compound ID
CP0568800
Compound Name
(3S,6Z)-3-benzyl-6-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione
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Structure
Formula
C26H31N3O3
Molecular Weight
433.552
Canonical SMILES
O=C1N\C(=C/c2ccc(OCCCN3CCCCC3)cc2)C(=O)N[C@H]1Cc1ccccc1
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InChI
InChI=1S/C26H31N3O3/c30-25-23(18-20-8-3-1-4-9-20)27-26(31)24(28-25)19-21-10-12-22(13-11-21)32-17-7-16-29-14-5-2-6-15-29/h1,3-4,8-13,19,23H,2,5-7,14-18H2,(H,27,31)(H,28,30)/b24-19-/t23-/m0/s1
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InChIKey
VOBMKCHPSURRFP-PMKMQUDQSA-N
Physicochemical Property
logP
3.1396
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
70.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 166633753
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2 nM
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