AC1LTDNC
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: AK-777/11656161|ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate|ethyl 6-amino-5,7,7-tricyano-8-[4-(methylsulfanyl)phenyl]-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate|(8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(4-(methylthio)phenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate|ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(methylsulfanyl)phenyl]-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
| Molecular Formula | C22H21N5O2S |
|---|---|
| Molecular Weight | 419.1416 g/mol |
| LogP | 3.29034 |
| Topological Polar Surface Area | 126.93 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 419.1416 |
| Monoisotopic Mass | 419.1416 |
| Heavy Atoms | 30 |
| Complexity | 1025.2618 |
Chemical Identifiers
| CAS Number | 459153-81-2 |
|---|---|
| SMILES | CCOC(=O)N1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C=C3)SC |
Product Overview
AC1LTDNC (CAS 459153-81-2), with molecular formula C22H21N5O2S and molecular weight 419.1416 g/mol. IUPAC: ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
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