EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40903283

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40903283


InChI Key	LOUPRKONTZGTKE-UHFFFAOYSA-N
Smiles	COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1
InChI	InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3

InChI Key

LOUPRKONTZGTKE-UHFFFAOYSA-N

Smiles

COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1

InChI

InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3

Property Name	Value
Molecular Formula	C20H24N2O2
Molecular Weight	324.18
AlogP	3.17
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	45.59
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H24N2O2

Molecular Weight

324.18

AlogP

3.17

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

45.59

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	936694-43-8
NORMAN SUSDAT
PubChem	1065
ChemSpider	1036.0

Resources

Reference

CAS NUMBER

936694-43-8

NORMAN SUSDAT

PubChem

1065

ChemSpider

1036.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

[5-ETHENYL-1-AZABICYCLO[2.2.2]OCTAN-2-YL](6-METHOXYQUINOLIN-4-YL)METHANOL

Structure

Physicochemical Descriptors

Cross References