NSI-189 (CHEBI:228696)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	NSI-189

ChEBI ID	CHEBI:228696

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C22H30N4O

Net Charge

Average Mass

366.509

Monoisotopic Mass

366.24196

InChI

InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)

InChIKey

DYTOQURYRYYNOR-UHFFFAOYSA-N

SMILES

O=C(N1CCN(CC1)CC2=CC=CC=C2)C3=C(NCCC(C)C)N=CC=C3

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	Found in urine (BTO:0001419). See: MetaboLights Study

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

ChEBI Ontology
Outgoing	NSI-189 (CHEBI:228696) is a aromatic carboxylic acid (CHEBI:33859) NSI-189 (CHEBI:228696) is a pyridinemonocarboxylic acid (CHEBI:26420)

IUPAC Name

(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyridin-3-yl]methanone