General Information of the Compound
Compound ID
CP0521499
Compound Name
(8-hydroxyquinolin-5-yl)-pyrrolidin-1-ylmethanone
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Structure
Formula
C14H14N2O2
Molecular Weight
242.278
Canonical SMILES
Oc1ccc(C(=O)N2CCCC2)c2cccnc12
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InChI
InChI=1S/C14H14N2O2/c17-12-6-5-11(10-4-3-7-15-13(10)12)14(18)16-8-1-2-9-16/h3-7,17H,1-2,8-9H2
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InChIKey
LADKQHPUKVVGHT-UHFFFAOYSA-N
Physicochemical Property
logP
2.1764
Rotatable Bonds
1
Heavy Atom Count
18
Polar Areas
53.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 145950392
ChEMBL ID
CHEMBL4173789
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: PT03627, Catechol O-methyltransferase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
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