
 CHEMBL504707

 79 84  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL504707

>  <PubChem CID>
44562311

>  <Formula>
C35H35N5O4

>  <Molecular Weight>
589.696000

>  <IUPAC Name>
[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methyl acetate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=CC=CC(=C1)N2C=C(N=C2C3=CC=C(C=C3)C)C(=O)N4CCN(CC4COC(=O)C)C5=CC6=CC=CC=C6N=C5

>  <Isomeric SMILES>
CCOC1=CC=CC(=C1)N2C=C(N=C2C3=CC=C(C=C3)C)C(=O)N4CCN(C[C@H]4COC(=O)C)C5=CC6=CC=CC=C6N=C5

>  <InChI Std. ID>
InChI=1S/C35H35N5O4/c1-4-43-31-10-7-9-28(19-31)40-22-33(37-34(40)26-14-12-24(2)13-15-26)35(42)39-17-16-38(21-30(39)23-44-25(3)41)29-18-27-8-5-6-11-32(27)36-20-29/h5-15,18-20,22,30H,4,16-17,21,23H2,1-3H3/t30-/m0/s1

>  <InChI Key>
DAIOBWATIGWQSW-PMERELPUSA-N

