EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	74NX23J96Y

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

74NX23J96Y


InChI Key	JKXWPXZVYGJXEZ-UHFFFAOYSA-O
Smiles	CC[N+](C)(CC)CCCc1c2cc(N)ccc2c3ccc(N)cc3[n+]1c4ccccc4
InChI	InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-12-26-25-18-20(28)13-15-23(25)24-16-14-21(29)19-27(24)30(26)22-10-7-6-8-11-22/h6-8,10-11,13-16,18-19,29H,4-5,9,12,17,28H2,1-3H3/q+1/p+1

InChI Key

JKXWPXZVYGJXEZ-UHFFFAOYSA-O

Smiles

CC[N+](C)(CC)CCCc1c2cc(N)ccc2c3ccc(N)cc3[n+]1c4ccccc4

InChI

InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-12-26-25-18-20(28)13-15-23(25)24-16-14-21(29)19-27(24)30(26)22-10-7-6-8-11-22/h6-8,10-11,13-16,18-19,29H,4-5,9,12,17,28H2,1-3H3/q+1/p+1

Property Name	Value
Molecular Formula	C27H34N4
Molecular Weight	414.28
AlogP	4.51
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	56.42
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H34N4

Molecular Weight

414.28

AlogP

4.51

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

56.42

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	36015-30-2
NORMAN SUSDAT
FDA SRS	74NX23J96Y

Resources

Reference

CAS NUMBER

36015-30-2

NORMAN SUSDAT

FDA SRS

74NX23J96Y

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

PROPIDIUM

Structure

Physicochemical Descriptors

Cross References