Basic information
- CAS
351445-14-2- Standard SMILES
COc1ccc([C@@H]2[C@H]3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC- InChIKey
VKNLPMQDTJAVEP-GHTZIAJQSA-N- Molecular formula
- C23H25N5O2
- Average molar mass
- 403.5 g/mol
- Monoisotopic mass
- 403.20082506
Names & identifiers
- Preferred name
- 6-amino-8-(3,4-dimethoxyphenyl)-2-isopropyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile
- IUPAC
- (8S,8aR)-6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
- English name
- 6-amino-8-(3,4-dimethoxyphenyl)-2-isopropyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile
- Molecular formula
- C23H25N5O2
- Molecular weight
- 403.48
Names & synonyms
6-amino-8-(3,4-dimethoxyphenyl)-2-isopropyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrileAK-777/11656108AKOS003678044(8S,8aR)-6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrileST51061893(8S,8aR)-6-amino-8-(3,4-dimethoxyphenyl)-2-(methylethyl)-1,2,3,7,8,8a-hexahydr oisoquinoline-5,7,7-tricarbonitrile
Database identifiers
- CAS
351445-14-2- PubChem CID
- 6355126
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 876
Physicochemical properties
- Boiling point
- 680.337 · 680.337±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.258 · 1.258±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.627 · 5.627±0.70(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
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Compound notes
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