EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8AFK6F91EQ
EPA CompTox	DTXSID40208149

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8AFK6F91EQ

EPA CompTox

DTXSID40208149


InChI Key	NWPJLRSCSQHPJV-UHFFFAOYSA-N
Smiles	OC(=N)C1(CCN(CCCN2c3ccccc3CCc3ccccc23)CC1)N1CCCCC1
InChI	InChI=1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)

InChI Key

NWPJLRSCSQHPJV-UHFFFAOYSA-N

Smiles

OC(=N)C1(CCN(CCCN2c3ccccc3CCc3ccccc23)CC1)N1CCCCC1

InChI

InChI=1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)

Property Name	Value
Molecular Formula	C28H38N4O1
Molecular Weight	446.3
AlogP	5.17
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	53.8
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C28H38N4O1

Molecular Weight

446.3

AlogP

5.17

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

53.8

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	5942-95-0
NORMAN SUSDAT
FDA SRS	8AFK6F91EQ
PubChem	2580
ChemSpider	2482.0

Resources

Reference

CAS NUMBER

5942-95-0

NORMAN SUSDAT

FDA SRS

8AFK6F91EQ

PubChem

2580

ChemSpider

2482.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CARPIPRAMINE

Structure

Physicochemical Descriptors

Cross References