Analyte Name

(2S)-2-[(2,4-dichlorophenyl)methyl]-1-[4-[2-[(2S)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butoxy]phenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione

Molecular Formula

C34H39D8Cl4N3O3

Molecular Weight

695.62

Accurate Mass

693.29

SMILES

O=C(N1CCC(C2=CC=CC=C2OC[C@H](N3C([2H])([2H])C([2H])([2H])C([2H])([2H])C3([2H])[2H])CC)CC1)[C@@H](CC(N4CCCC4)=O)CC5=C(Cl)C=C(Cl)C=C5.Cl.Cl

InChI

InChI=1S/C34H45Cl2N3O3.2ClH/c1-2-29(37-15-5-6-16-37)24-42-32-10-4-3-9-30(32)25-13-19-39(20-14-25)34(41)27(22-33(40)38-17-7-8-18-38)21-26-11-12-28(35)23-31(26)36;;/h3-4,9-12,23,25,27,29H,2,5-8,13-22,24H2,1H3;2*1H/t27-,29-;;/m1../s1/i5D2,6D2,15D2,16D2;;

IUPAC

(R)-2-(2,4-dichlorobenzyl)-4-(pyrrolidin-1-yl)-1-(4-(2-((R)-2-(pyrrolidin-1-yl-d8)butoxy)phenyl)piperidin-1-yl)butane-1,4-dione dihydrochloride

Alternate CAS Number

2714472-41-8 (free base, (S,S)-enantiomer)

Unlabelled CAS Number

1104080-42-3

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat