
 SCHEMBL448529

 65 69  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL448529

>  <PubChem CID>
66688987

>  <Formula>
C28H28ClN5O3

>  <Molecular Weight>
518.014000

>  <IUPAC Name>
2-[[(1S)-1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(isoquinoline-3-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)NC2=NC3=C(CN(CC3)C(=O)C4=CC5=CC=CC=C5C=N4)C(=O)N2OC

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=C(C=C1)Cl)NC2=NC3=C(CN(CC3)C(=O)C4=CC5=CC=CC=C5C=N4)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C28H28ClN5O3/c1-17(2)25(18-8-10-21(29)11-9-18)32-28-31-23-12-13-33(16-22(23)26(35)34(28)37-3)27(36)24-14-19-6-4-5-7-20(19)15-30-24/h4-11,14-15,17,25H,12-13,16H2,1-3H3,(H,31,32)/t25-/m0/s1

>  <InChI Key>
BYPRTZBNLFRCBD-VWLOTQADSA-N

