
 CHEMBL449681

 83 88  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL449681

>  <PubChem CID>
44562310

>  <Formula>
C36H38N6O3

>  <Molecular Weight>
602.739000

>  <IUPAC Name>
(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=CC=CC(=C1)N2C=C(N=C2C3=CC=C(C=C3)C)C(=O)N4CCN(CC4C(=O)NC(C)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]4C(=O)NC(C)C)C5=CC6=CC=CC=C6N=C5

>  <InChI Std. ID>
InChI=1S/C36H38N6O3/c1-5-45-30-11-8-10-28(20-30)42-22-32(39-34(42)26-15-13-25(4)14-16-26)36(44)41-18-17-40(23-33(41)35(43)38-24(2)3)29-19-27-9-6-7-12-31(27)37-21-29/h6-16,19-22,24,33H,5,17-18,23H2,1-4H3,(H,38,43)/t33-/m1/s1

>  <InChI Key>
BWNREFLJTMQEQW-MGBGTMOVSA-N

