
 BDBM50156325

 82 85  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50156325

>  <PubChem CID>
91933137

>  <Formula>
C32H39N7O4

>  <Molecular Weight>
585.709000

>  <IUPAC Name>
dimethyl 4-[3-[[N-cyano-N'-[2-[(1-phenylpiperidin-4-yl)amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)NC(=NCCNC3CCN(CC3)C4=CC=CC=C4)NC#N)C(=O)OC)C

>  <Isomeric SMILES>
CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)NC(=NCCNC3CCN(CC3)C4=CC=CC=C4)NC#N)C(=O)OC)C

>  <InChI Std. ID>
InChI=1S/C32H39N7O4/c1-21-27(30(40)42-3)29(28(22(2)37-21)31(41)43-4)23-9-8-10-25(19-23)38-32(36-20-33)35-16-15-34-24-13-17-39(18-14-24)26-11-6-5-7-12-26/h5-12,19,24,27,29,34H,13-18H2,1-4H3,(H2,35,36,38)

>  <InChI Key>
BWFMAHSAXMNUMG-UHFFFAOYSA-N

