
 MLS001029173

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M  END

>  <Chemical Name>
MLS001029173

>  <PubChem CID>
16021547

>  <Formula>
C24H31N7O3S

>  <Molecular Weight>
497.618000

>  <IUPAC Name>
N-[2-(4-sulfamoylphenyl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC2=NC3=C(N2CC1)N=CN=C3N4CCC(CC4)C(=O)NCCC5=CC=C(C=C5)S(=O)(=O)N

>  <Isomeric SMILES>
C1CCC2=NC3=C(N2CC1)N=CN=C3N4CCC(CC4)C(=O)NCCC5=CC=C(C=C5)S(=O)(=O)N

>  <InChI Std. ID>
InChI=1S/C24H31N7O3S/c25-35(33,34)19-7-5-17(6-8-19)9-12-26-24(32)18-10-14-30(15-11-18)22-21-23(28-16-27-22)31-13-3-1-2-4-20(31)29-21/h5-8,16,18H,1-4,9-15H2,(H,26,32)(H2,25,33,34)

>  <InChI Key>
ALFMYIWPXBKBJK-UHFFFAOYSA-N

