EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20229110

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20229110


InChI Key	XRVZSZJURDQLRU-UHFFFAOYSA-N
Smiles	COc1c2cccc3c(=O)n(CC(C)(C)CN(C)C)c(=O)c(cc1)c23
InChI	InChI=1S/C20H24N2O3/c1-20(2,11-21(3)4)12-22-18(23)14-8-6-7-13-16(25-5)10-9-15(17(13)14)19(22)24/h6-10H,11-12H2,1-5H3

InChI Key

XRVZSZJURDQLRU-UHFFFAOYSA-N

Smiles

COc1c2cccc3c(=O)n(CC(C)(C)CN(C)C)c(=O)c(cc1)c23

InChI

InChI=1S/C20H24N2O3/c1-20(2,11-21(3)4)12-22-18(23)14-8-6-7-13-16(25-5)10-9-15(17(13)14)19(22)24/h6-10H,11-12H2,1-5H3

Property Name	Value
Molecular Formula	C20H24N2O3
Molecular Weight	340.18
AlogP	3.03
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	49.85
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H24N2O3

Molecular Weight

340.18

AlogP

3.03

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

49.85

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	78473-06-0
NORMAN SUSDAT
PubChem	13628104
ChemSpider	21163238.0

Resources

Reference

CAS NUMBER

78473-06-0

NORMAN SUSDAT

PubChem

13628104

ChemSpider

21163238.0

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...

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Last update: Monday, 3 November 2025

2-(3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPYL)-6-METHOXY-1H-BENZ(DE)ISOQUINOLINE-1,3(2H)-DIONE

Structure

Physicochemical Descriptors

Cross References