EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50888658

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50888658


InChI Key	OMSKQMSAXYSLLE-UHFFFAOYSA-N
Smiles	O=C1OC2(C3=CC=C(C=C3OC4=NC(=NC(=C42)C)N(CCCC)CCCC)N(CC)CC)C=5C=CC=CC15
InChI	InChI=1/C31H38N4O3/c1-6-10-18-35(19-11-7-2)30-32-21(5)27-28(33-30)37-26-20-22(34(8-3)9-4)16-17-25(26)31(27)24-15-13-12-14-23(24)29(36)38-31/h12-17,20H,6-11,18-19H2,1-5H3

InChI Key

OMSKQMSAXYSLLE-UHFFFAOYSA-N

Smiles

O=C1OC2(C3=CC=C(C=C3OC4=NC(=NC(=C42)C)N(CCCC)CCCC)N(CC)CC)C=5C=CC=CC15

InChI

InChI=1/C31H38N4O3/c1-6-10-18-35(19-11-7-2)30-32-21(5)27-28(33-30)37-26-20-22(34(8-3)9-4)16-17-25(26)31(27)24-15-13-12-14-23(24)29(36)38-31/h12-17,20H,6-11,18-19H2,1-5H3

Property Name	Value
Molecular Formula	C31H38N4O3
Molecular Weight	514.29
AlogP	6.61
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	10.0
Polar Surface Area	67.79
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C31H38N4O3

Molecular Weight

514.29

AlogP

6.61

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

10.0

Polar Surface Area

67.79

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	85117-97-1
NORMAN SUSDAT
PubChem	174408

Resources

Reference

CAS NUMBER

85117-97-1

NORMAN SUSDAT

PubChem

174408

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-(DIBUTYLAMINO)-8-(DIETHYLAMINO)-4-METHYLSPIRO[5H-[1]BENZOPYRANO[2,3-D]PYRIMIDINE-5,1'(3'H)-ISOBENZOFURAN]-3'-ONE

Structure

Physicochemical Descriptors

Cross References