
 CHEMBL3718169

 66 72  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3718169

>  <PubChem CID>
90253118

>  <Formula>
C29H27N5O5

>  <Molecular Weight>
525.565000

>  <IUPAC Name>
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(6-morpholin-4-ylpyridin-3-yl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=C(O3)C=CC=N4)C5=C1C=C(C=C5)C6=CN=C(C=C6)N7CCOCC7

>  <Isomeric SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=C(O3)C=CC=N4)C5=C1C=C(C=C5)C6=CN=C(C=C6)N7CCOCC7

>  <InChI Std. ID>
InChI=1S/C29H27N5O5/c35-29-32-27(37-17-22-18-38-28-25(39-22)2-1-8-30-28)15-24-23-5-3-19(14-20(23)7-9-34(24)29)21-4-6-26(31-16-21)33-10-12-36-13-11-33/h1-6,8,14-16,22H,7,9-13,17-18H2

>  <InChI Key>
CKBWKEMEJCZSSX-UHFFFAOYSA-N

