
 CHEMBL3718393

 57 60  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3718393

>  <PubChem CID>
89645749

>  <Formula>
C22H28N2O5

>  <Molecular Weight>
400.475000

>  <IUPAC Name>
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxy-3-methylbutyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(CCC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COCCO4)O

>  <Isomeric SMILES>
CC(C)(CCC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OC[C@@H]4COCCO4)O

>  <InChI Std. ID>
InChI=1S/C22H28N2O5/c1-22(2,26)7-5-15-3-4-18-16(11-15)6-8-24-19(18)12-20(23-21(24)25)29-14-17-13-27-9-10-28-17/h3-4,11-12,17,26H,5-10,13-14H2,1-2H3/t17-/m0/s1

>  <InChI Key>
FUQAHVVPRZZLSA-KRWDZBQOSA-N

