
 CHEMBL128782

 80 84  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL128782

>  <PubChem CID>
11061169

>  <Formula>
C33H37Cl2N5O3

>  <Molecular Weight>
622.591000

>  <IUPAC Name>
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CC(CCN1CCC(CC1)N2CCCNC2=O)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=C(C(=CC5=CC=CC=C54)C#N)OC

>  <Isomeric SMILES>
CN(C[C@@H](CCN1CCC(CC1)N2CCCNC2=O)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=C(C(=CC5=CC=CC=C54)C#N)OC

>  <InChI Std. ID>
InChI=1S/C33H37Cl2N5O3/c1-38(32(41)30-27-7-4-3-6-23(27)18-25(20-36)31(30)43-2)21-24(22-8-9-28(34)29(35)19-22)10-15-39-16-11-26(12-17-39)40-14-5-13-37-33(40)42/h3-4,6-9,18-19,24,26H,5,10-17,21H2,1-2H3,(H,37,42)/t24-/m1/s1

>  <InChI Key>
CNNIPRDMDODXLC-XMMPIXPASA-N

