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Lapaquistat-[d9] acetate

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General Information
Catalog: BLP-013777
CAS: 1292841-28-1
Molecular Formula: C33H32D9ClN2O9
Molecular Weight: 654.20

Chemical Structure

Description	Lapaquistat-[d9] acetate is the labelled analogue of Lapaquistat acetate, which is a squalene synthase inhibitor.
Synonyms	Lapaquistat-d9 acetate; 1-[2-[(3R,5S)-1-[3-(Acetyloxy)-2,2-dimethylpropyl]-7-chloro-5-(2,3-dimethoxyphenyl)-1,2,3,5-tetrahydro-2-oxo-4,1-benzoxazepin-3-yl]acetyl]-4-piperidineacetic Acid-d9; (3R-trans)-1-[[1-[3-(acetyloxy)-2,2-dimethylpropyl]-7-chloro-5-(2,3-dimethoxyphenyl)-1,2,3,5-tetrahydro-2-oxo-4,1-benzoxazepin-3-yl]acetyl]-4-piperidineacetic Acid-d9; TAK 475-d9
IUPAC Name	2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl]acetic acid
Related CAS	189060-13-7 (unlabelled)
Canonical SMILES	CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC
InChI	InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27-,30-/m1/s1/i11D2,12D2,13D2,14D2,21D
InChI Key	CMLUGNQVANVZHY-LUBFGMIQSA-N
Solubility	Soluble in Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Appearance	White Solid