ethyl 6-amino-5,7,7-tricyano-8-(5-methyl-2-furyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
Basic information
- CAS
488783-74-0- Standard SMILES
CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(C)o3)[C@H]2C1- InChIKey
WPVQPXRSHYKSNH-RDJZCZTQSA-N- Molecular formula
- C20H19N5O3
- Average molar mass
- 377.4 g/mol
Names & identifiers
- Preferred name
- ethyl 6-amino-5,7,7-tricyano-8-(5-methyl-2-furyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
- IUPAC
- ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
- English name
- ethyl 6-amino-5,7,7-tricyano-8-(5-methyl-2-furyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
- Molecular formula
- C20H19N5O3
- Molecular weight
- 377.4
Names & synonyms
488783-74-0(8R,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylateethyl 6-amino-5,7,7-tricyano-8-(5-methyl-2-furyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylateethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylateSTK544442AKOS003680744AK-777/11656235ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate2(1H)-Isoquinolinecarboxylic acid, 6-amino-5,7,7-tricyano-3,7,8,8a-tetrahydro-8-(5-methyl-2-furanyl)-, ethyl ester, (8R,8aR)-
Database identifiers
- CAS
488783-74-0
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 877
Physicochemical properties
- Boiling point
- 686.7 · 686.7±55.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 3.23 · 3.23±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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