General Information of the Compound
Compound ID
CP0432603
Compound Name
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]oxolane-2-carboxamide
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Structure
Formula
C20H29N3O2
Molecular Weight
343.471
Canonical SMILES
CC1CCCN1C1CCN(C1)c1ccc(NC(=O)C2CCCO2)cc1
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InChI
InChI=1S/C20H29N3O2/c1-15-4-2-11-23(15)18-10-12-22(14-18)17-8-6-16(7-9-17)21-20(24)19-5-3-13-25-19/h6-9,15,18-19H,2-5,10-14H2,1H3,(H,21,24)
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InChIKey
HTKCUJOHGKJMCH-UHFFFAOYSA-N
Physicochemical Property
logP
2.8671
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
44.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 72547218
ChEMBL ID
CHEMBL2441658
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: PT00577, Histamine receptor H3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 8.7 nM
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