
 MLS001029145

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M  END

>  <Chemical Name>
MLS001029145

>  <PubChem CID>
20912355

>  <Formula>
C29H38ClN7O

>  <Molecular Weight>
536.121000

>  <IUPAC Name>
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC2=NC3=C(N2CC1)N=CN=C3N4CCCC(C4)C(=O)NCC5CCN(CC5)CC6=CC=C(C=C6)Cl

>  <Isomeric SMILES>
C1CCC2=NC3=C(N2CC1)N=CN=C3N4CCCC(C4)C(=O)NCC5CCN(CC5)CC6=CC=C(C=C6)Cl

>  <InChI Std. ID>
InChI=1S/C29H38ClN7O/c30-24-9-7-22(8-10-24)18-35-15-11-21(12-16-35)17-31-29(38)23-5-4-13-36(19-23)27-26-28(33-20-32-27)37-14-3-1-2-6-25(37)34-26/h7-10,20-21,23H,1-6,11-19H2,(H,31,38)

>  <InChI Key>
DLXQIDMLWQCEFE-UHFFFAOYSA-N

