EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10905895

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10905895


InChI Key	VKJSOXIMYQSXHJ-UHFFFAOYSA-N
Smiles	C1=C(N2CCC(CC2)CCCC3CCN(C4=CC(C)(C)CC(C)C4)CC3)CC(C)(C)CC1C
InChI	InChI=1/C31H54N2/c1-24-18-28(22-30(3,4)20-24)32-14-10-26(11-15-32)8-7-9-27-12-16-33(17-13-27)29-19-25(2)21-31(5,6)23-29/h18,23-27H,7-17,19-22H2,1-6H3

InChI Key

VKJSOXIMYQSXHJ-UHFFFAOYSA-N

Smiles

C1=C(N2CCC(CC2)CCCC3CCN(C4=CC(C)(C)CC(C)C4)CC3)CC(C)(C)CC1C

InChI

InChI=1/C31H54N2/c1-24-18-28(22-30(3,4)20-24)32-14-10-26(11-15-32)8-7-9-27-12-16-33(17-13-27)29-19-25(2)21-31(5,6)23-29/h18,23-27H,7-17,19-22H2,1-6H3

Property Name	Value
Molecular Formula	C31H54N2
Molecular Weight	454.43
AlogP	8.26
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	6.48
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C31H54N2

Molecular Weight

454.43

AlogP

8.26

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

6.48

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	101012-79-7
NORMAN SUSDAT
PubChem	113583

Resources

Reference

CAS NUMBER

101012-79-7

NORMAN SUSDAT

PubChem

113583

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

1-(3,3,5-TRIMETHYL-1-CYCLOHEXEN-1-YL)-4-[3-[1-(3,5,5-TRIMETHYL-1-CYCLOHEXEN-1-YL)-4-PIPERIDYL]PROPYL]PIPERIDINE

Structure

Physicochemical Descriptors

Cross References