2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
Basic information
- CAS
442523-40-2- Standard SMILES
COc1cccc(C2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CC(C)(C)C3)c1OC- InChIKey
JISXLSRDKCEWSE-UHFFFAOYSA-N- Molecular formula
- C22H24N6O3
- Average molar mass
- 420.5 g/mol
- Monoisotopic mass
- 420.19098865
Names & identifiers
- Preferred name
- 2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
- IUPAC
- 2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
- English name
- 2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C22H24N6O3
- Molecular weight
- 420.46
Names & synonyms
2-AMINO-4-(2,3-DIMETHOXYPHENYL)-7,7-DIMETHYL-5-OXO-1-(1H-1,2,4-TRIAZOL-5-YL)-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILEOprea1_653603AKOS0244126942-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrileUNM000000629001AN-919/40736686SR-01000490452SR-01000490452-12-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile3-Quinolinecarbonitrile, 2-amino-4-(2,3-dimethoxyphenyl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-
Database identifiers
- CAS
442523-40-2- PubChem CID
- 4095017
- EC Number
- 133-277-2
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 857
Physicochemical properties
- Boiling point
- 667.5 · 667.5±65.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 9.9 · 9.90±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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