
 CHEMBL566187

 64 68  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL566187

>  <PubChem CID>
23627554

>  <Formula>
C28H29N3O4

>  <Molecular Weight>
471.557000

>  <IUPAC Name>
4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)C(=CC=C3)N4CCN(CC4)CC5=CC=CC=C5)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)C(=CC=C3)N4CCN(CC4)CC5=CC=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C28H29N3O4/c1-34-24-12-11-21(17-25(24)35-2)19-31-27(32)22-9-6-10-23(26(22)28(31)33)30-15-13-29(14-16-30)18-20-7-4-3-5-8-20/h3-12,17H,13-16,18-19H2,1-2H3

>  <InChI Key>
FARHQDUFBHCIDC-UHFFFAOYSA-N

