
 [3H]reminertant

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M  END

>  <Chemical Name>
[3H]reminertant

>  <PubChem CID>
53323315

>  <Formula>
C32H31ClN4O5

>  <Molecular Weight>
599.121000

>  <IUPAC Name>
2-[[5-[2,6-bis(tritritiomethoxy)phenyl]-1-(7-chloroquinolin-4-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O

>  <Isomeric SMILES>
[3H]C([3H])([3H])OC1=C(C(=CC=C1)OC([3H])([3H])[3H])C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O

>  <InChI Std. ID>
InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)/i1T3,2T3

>  <InChI Key>
DYLJVOXRWLXDIG-VQBNBCTGSA-N

