1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone (CHEBI:130330)

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CHEBI:130330 - 1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone

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ChEBI ID	CHEBI:130330
ChEBI Name	1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
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Formula	C26H28N2O3
Net Charge	0
Average Mass	416.521
Monoisotopic Mass	416.20999
SMILES	COc1cccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)CC2CC2)[C@@H](CO)N3)c1
InChI	InChI=1S/C26H28N2O3/c1-31-20-4-2-3-17(13-20)5-6-18-9-10-23-22(14-18)26-21(24(16-29)27-23)11-12-28(26)25(30)15-19-7-8-19/h2-4,9-10,13-14,19,21,24,26-27,29H,7-8,11-12,15-16H2,1H3/t21-,24+,26-/m0/s1
InChIKey	HMQLFODRTSGABM-NZJKTDFXSA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone (CHEBI:130330) is a pyrroloquinoline (CHEBI:50918)

Manual Xrefs	Databases
LSM-41879	LINCS