
 CHEMBL2113149

 85 90  0  0  0  0  0  0  0  0999 V2000
    4.2974    7.0919   -4.4542 C   0  0  0  0  0
    5.2365    6.8010   -3.3714 N   0  0  0  0  0
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    0.5960    3.3803    0.0850 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2113149

>  <PubChem CID>
58777892

>  <Formula>
C35H42ClN5O2

>  <Molecular Weight>
600.204000

>  <IUPAC Name>
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C1CCC2=C(C1)C(=CC=C2)N3CCN(CC3)C(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C5CC6=CC=CC=C6CN5

>  <Isomeric SMILES>
CN(C)C1CCC2=C(C1)C(=CC=C2)N3CCN(CC3)C(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@H]5CC6=CC=CC=C6CN5

>  <InChI Std. ID>
InChI=1S/C35H42ClN5O2/c1-39(2)29-15-12-25-8-5-9-33(30(25)22-29)40-16-18-41(19-17-40)35(43)32(20-24-10-13-28(36)14-11-24)38-34(42)31-21-26-6-3-4-7-27(26)23-37-31/h3-11,13-14,29,31-32,37H,12,15-23H2,1-2H3,(H,38,42)/t29?,31-,32-/m1/s1

>  <InChI Key>
BOSMDIPMRDHNDU-HMDBZMABSA-N

