
 SCHEMBL448840

 66 70  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL448840

>  <PubChem CID>
66689105

>  <Formula>
C27H29ClN4O5

>  <Molecular Weight>
525.002000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)NC2=NC3=C(CN(CC3)C(=O)C4=CC5=C(C=C4)OCCO5)C(=O)N2OC

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=C(C=C1)Cl)NC2=NC3=C(CN(CC3)C(=O)C4=CC5=C(C=C4)OCCO5)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C27H29ClN4O5/c1-16(2)24(17-4-7-19(28)8-5-17)30-27-29-21-10-11-31(15-20(21)26(34)32(27)35-3)25(33)18-6-9-22-23(14-18)37-13-12-36-22/h4-9,14,16,24H,10-13,15H2,1-3H3,(H,29,30)/t24-/m0/s1

>  <InChI Key>
MXFUVWBKHNWQHI-DEOSSOPVSA-N

