
 SCHEMBL4054703

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M  END

>  <Chemical Name>
SCHEMBL4054703

>  <PubChem CID>
44462955

>  <Formula>
C22H29N5

>  <Molecular Weight>
363.509000

>  <IUPAC Name>
4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-9-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC2=C(C(C1)C3=CC=CC=C3)N=C(N=C2N4CC5CCCNC5C4)N

>  <Isomeric SMILES>
C1CCC2=C(C(C1)C3=CC=CC=C3)N=C(N=C2N4C[C@H]5CCCN[C@H]5C4)N

>  <InChI Std. ID>
InChI=1S/C22H29N5/c23-22-25-20-17(15-7-2-1-3-8-15)10-4-5-11-18(20)21(26-22)27-13-16-9-6-12-24-19(16)14-27/h1-3,7-8,16-17,19,24H,4-6,9-14H2,(H2,23,25,26)/t16-,17?,19+/m1/s1

>  <InChI Key>
KMYVBYYBQAUEAL-HHBDYARMSA-N

