EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	YUBVPYQJGHKIIA-UHFFFAOYSA-N
Smiles	COc1cc(ccc1C1C(C(=O)OCCC#N)=C(C)Nc2c(C)c[nH]c(=O)c12)C#N
InChI	InChI=1S/C22H20N4O4/c1-12-11-25-21(27)19-18(15-6-5-14(10-24)9-16(15)29-3)17(13(2)26-20(12)19)22(28)30-8-4-7-23/h5-6,9,11,18,26H,4,8H2,1-3H3,(H,25,27)

InChI Key

YUBVPYQJGHKIIA-UHFFFAOYSA-N

Smiles

COc1cc(ccc1C1C(C(=O)OCCC#N)=C(C)Nc2c(C)c[nH]c(=O)c12)C#N

InChI

InChI=1S/C22H20N4O4/c1-12-11-25-21(27)19-18(15-6-5-14(10-24)9-16(15)29-3)17(13(2)26-20(12)19)22(28)30-8-4-7-23/h5-6,9,11,18,26H,4,8H2,1-3H3,(H,25,27)

Property Name	Value
Molecular Formula	C22H20N4O4
Molecular Weight	404.15
AlogP	3.26
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	128.26
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H20N4O4

Molecular Weight

404.15

AlogP

3.26

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

128.26

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	1050477-43-4
NORMAN SUSDAT
PubChem	68600828
ChemSpider	46087887.0

Resources

Reference

CAS NUMBER

1050477-43-4

NORMAN SUSDAT

PubChem

68600828

ChemSpider

46087887.0

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

2-CYANOETHYL 4-(4-CYANO-2-METHOXYPHENYL)-2,8-DIMETHYL-5-OXO-1,4,5,6-TETRAHYDRO-1,6-NAPHTHYRIDINE-3-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References