
 SCHEMBL2767107

 68 71  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL2767107

>  <PubChem CID>
23728734

>  <Formula>
C27H35N5O

>  <Molecular Weight>
445.611000

>  <IUPAC Name>
1-[(4-cyanophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CCN1)CC2=CC=C(C=C2)N(C)C(=O)C3CCN(CC3)CC4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
C[C@H]1CN(CCN1)CC2=CC=C(C=C2)N(C)C(=O)C3CCN(CC3)CC4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C27H35N5O/c1-21-18-32(16-13-29-21)20-24-7-9-26(10-8-24)30(2)27(33)25-11-14-31(15-12-25)19-23-5-3-22(17-28)4-6-23/h3-10,21,25,29H,11-16,18-20H2,1-2H3/t21-/m0/s1

>  <InChI Key>
DEGFRWDZKYNNIP-NRFANRHFSA-N

