EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HH73HSV94P

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HH73HSV94P


InChI Key	WXAKEEQOWUHGCI-UHFFFAOYSA-N
Smiles	CCN1CCC2(CC1)COC3=CC4=C(C=C23)N(CC4)C(=O)C5=CC=C(C=C5)C6=C(C=C(C=C6)C7=NN=C(O7)C)C
InChI	InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3

InChI Key

WXAKEEQOWUHGCI-UHFFFAOYSA-N

Smiles

CCN1CCC2(CC1)COC3=CC4=C(C=C23)N(CC4)C(=O)C5=CC=C(C=C5)C6=C(C=C(C=C6)C7=NN=C(O7)C)C

InChI

InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3

Property Name	Value
Molecular Formula	C33H34N4O3
Molecular Weight	534.26
AlogP	5.97
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	71.7
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C33H34N4O3

Molecular Weight

534.26

AlogP

5.97

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

71.7

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	180083-49-2
NORMAN SUSDAT
FDA SRS	HH73HSV94P
PubChem	5311426
ChemSpider	4470914.0

Resources

Reference

CAS NUMBER

180083-49-2

NORMAN SUSDAT

FDA SRS

HH73HSV94P

PubChem

5311426

ChemSpider

4470914.0

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

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Structure

Physicochemical Descriptors

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