EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	KOEKGGSKIRCMGQ-UHFFFAOYSA-N
Smiles	CCCCN(CCCC)C(=O)c1ccc2C(=O)C(C(=O)c2c1)=C1Nc2ccc(cc2C=C1O)C(C)C
InChI	InChI=1S/C30H34N2O4/c1-5-7-13-32(14-8-6-2)30(36)20-9-11-22-23(16-20)29(35)26(28(22)34)27-25(33)17-21-15-19(18(3)4)10-12-24(21)31-27/h9-12,15-18,31,33H,5-8,13-14H2,1-4H3

InChI Key

KOEKGGSKIRCMGQ-UHFFFAOYSA-N

Smiles

CCCCN(CCCC)C(=O)c1ccc2C(=O)C(C(=O)c2c1)=C1Nc2ccc(cc2C=C1O)C(C)C

InChI

InChI=1S/C30H34N2O4/c1-5-7-13-32(14-8-6-2)30(36)20-9-11-22-23(16-20)29(35)26(28(22)34)27-25(33)17-21-15-19(18(3)4)10-12-24(21)31-27/h9-12,15-18,31,33H,5-8,13-14H2,1-4H3

Property Name	Value
Molecular Formula	C30H34N2O4
Molecular Weight	486.25
AlogP	6.51
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	86.71
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C30H34N2O4

Molecular Weight

486.25

AlogP

6.51

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

86.71

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	147613-95-4
NORMAN SUSDAT
PubChem	91981577
ChemSpider	57440773.0

Resources

Reference

CAS NUMBER

147613-95-4

NORMAN SUSDAT

PubChem

91981577

ChemSpider

57440773.0

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

N,N-DI-N-BUTYL-2-(1,2-DIHYDRO-3-HYDROXY-6-ISOPROPYL-2-QUINOLYLIDENE)-1,3-DIOXOINDAN-5-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References