
 CHEMBL574569

148157  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL574569

>  <PubChem CID>
45483654

>  <Formula>
C62H70N12O4

>  <Molecular Weight>
1047.322000

>  <IUPAC Name>
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[1-[[4-[4-[[4-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide

>  <XlogP>
8.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC=CC(=C3)C4=CN(N=N4)CC5=CC=C(C=C5)C6=CC=C(C=C6)CN7C=C(N=N7)C8=CC(=CC=C8)C(=O)NCCCCN9CCN(CC9)C1=CC=CC=C1OC

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC=CC(=C3)C4=CN(N=N4)CC5=CC=C(C=C5)C6=CC=C(C=C6)CN7C=C(N=N7)C8=CC(=CC=C8)C(=O)NCCCCN9CCN(CC9)C1=CC=CC=C1OC

>  <InChI Std. ID>
InChI=1S/C62H70N12O4/c1-77-59-19-5-3-17-57(59)71-37-33-69(34-38-71)31-9-7-29-63-61(75)53-15-11-13-51(41-53)55-45-73(67-65-55)43-47-21-25-49(26-22-47)50-27-23-48(24-28-50)44-74-46-56(66-68-74)52-14-12-16-54(42-52)62(76)64-30-8-10-32-70-35-39-72(40-36-70)58-18-4-6-20-60(58)78-2/h3-6,11-28,41-42,45-46H,7-10,29-40,43-44H2,1-2H3,(H,63,75)(H,64,76)

>  <InChI Key>
DQCAQRKXBHDRGF-UHFFFAOYSA-N

