EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V7S4SJ2U5A
EPA CompTox	DTXSID70202251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V7S4SJ2U5A

EPA CompTox

DTXSID70202251


InChI Key	GTITYRBBAAHJEH-UHFFFAOYSA-N
Smiles	C1CCC2(CC1)N=C(C(=N2)c1ccccc1)c1ccccc1
InChI	InChI=1S/C20H20N2/c1-4-10-16(11-5-1)18-19(17-12-6-2-7-13-17)22-20(21-18)14-8-3-9-15-20/h1-2,4-7,10-13H,3,8-9,14-15H2

InChI Key

GTITYRBBAAHJEH-UHFFFAOYSA-N

Smiles

C1CCC2(CC1)N=C(C(=N2)c1ccccc1)c1ccccc1

InChI

InChI=1S/C20H20N2/c1-4-10-16(11-5-1)18-19(17-12-6-2-7-13-17)22-20(21-18)14-8-3-9-15-20/h1-2,4-7,10-13H,3,8-9,14-15H2

Property Name	Value
Molecular Formula	C20H20N2
Molecular Weight	288.16
AlogP	4.64
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	24.72
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H20N2

Molecular Weight

288.16

AlogP

4.64

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

24.72

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	5396-98-5
NORMAN SUSDAT
FDA SRS	V7S4SJ2U5A
PubChem	407360
ChemSpider	360413.0

Resources

Reference

CAS NUMBER

5396-98-5

NORMAN SUSDAT

FDA SRS

V7S4SJ2U5A

PubChem

407360

ChemSpider

360413.0

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

2,3-DIPHENYL-1,4-DIAZASPIRO(4.5)DECA-1,3-DIENE

Structure

Physicochemical Descriptors

Cross References