Vitas-M small molecule compound

methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-4-yl)benzoate

Catalog ID
STK373706
SMILES N#CC1=C(C)NC2=C(C1c1ccc(cc1)C(=O)OC)C(=O)CC(C2)(C)C

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C21H22N2O3 MW 350.42 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H22N2O3/c1-12-15(11-22)18(13-5-7-14(8-6-13)20(25)26-4)19-16(23-12)9-21(2,3)10-17(19)24/h5-8,18,23H,9-10H2,1-4H3
InChIKey
UUCHSGMWXCSOKD-UHFFFAOYSA-N
Synonyms

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(C=C3)C(=O)OC)C#N
InChI=1SC21H22N2O3c11215(1122)18(135714(8613)20(25)264)1916(2312)921(23)1017(19)24h581823H910H214H3
methyl4(3cyano277trimethyl5oxo145678hexahydroquinolin4yl)benzoate
methyl4(3cyano277trimethyl5oxo1468tetrahydroquinolin4yl)benzoate
MFCD00816363
ZINC000100526497
ZINC000100526502

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.