
 MLS000071942

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M  END

>  <Chemical Name>
MLS000071942

>  <PubChem CID>
650853

>  <Formula>
C27H31N7O

>  <Molecular Weight>
469.593000

>  <IUPAC Name>
3-[(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C=C(C(=O)N2)C(C3=NN=NN3C4CCCC4)N5CCN(CC5)C6=CC=CC=C6

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C=C(C(=O)N2)C(C3=NN=NN3C4CCCC4)N5CCN(CC5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C27H31N7O/c1-19-11-12-20-18-23(27(35)28-24(20)17-19)25(26-29-30-31-34(26)22-9-5-6-10-22)33-15-13-32(14-16-33)21-7-3-2-4-8-21/h2-4,7-8,11-12,17-18,22,25H,5-6,9-10,13-16H2,1H3,(H,28,35)

>  <InChI Key>
ADHPEXKPDZDCGO-UHFFFAOYSA-N

