loading...| Preferred Name |
rolapitant |
|
| Synonyms |
(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one SCH 619734 SCH-619734 rolapitant |
|
| Definitions |
An azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_90908 |
|
| charge |
0 |
|
| database_cross_reference |
KEGG:D10742 PMID:24874107 Reaxys:15570068 PMID:26442475 PMID:26694923 PMID:22497992 CAS:552292-08-7 Drug_Central:5027 PMID:26272769 PMID:26272768 PMID:26699406 PMID:25755107 PMID:26467681 PMID:26366937 PMID:25940030 PMID:25856052 |
|
| formula |
C25H26F6N2O2 |
|
| has role | ||
| has_exact_synonym |
(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
SCH 619734 SCH-619734 rolapitant |
|
| has_RxCUI |
1665496 |
|
| id |
CHEBI:90908 |
|
| in_subset | ||
| inchi |
InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1 |
|
| inchikey |
FIVSJYGQAIEMOC-ZGNKEGEESA-N |
|
| is conjugate base of | ||
| label |
rolapitant |
|
| mass |
500.477 |
|
| monoisotopicmass |
500.18985 |
|
| notation |
CHEBI:90908 |
|
| prefixIRI |
CHEBI:90908 |
|
| prefLabel |
rolapitant |
|
| smiles |
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C |
|
| textual definition |
An azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_37143 http://purl.obolibrary.org/obo/CHEBI_25698 http://purl.obolibrary.org/obo/CHEBI_35624 |