Methyl 2-amino-1-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
Basic information
- CAS
312289-68-2- Standard SMILES
COC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)C1c1ccc(OC)c(OC)c1- InChIKey
JXQSCDKYXPODLZ-UHFFFAOYSA-N- Molecular formula
- C25H25BrN2O5
- Average molar mass
- 513.4 g/mol
- Monoisotopic mass
- 512.09468
Names & identifiers
- Preferred name
- Methyl 2-amino-1-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
- IUPAC
- methyl 2-amino-1-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
- English name
- Methyl 2-amino-1-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
- Molecular formula
- C25H25BrN2O5
- Molecular weight
- 513.38
Names & synonyms
ChemDiv1_011452Oprea1_685385HMS619I12methyl 2-amino-1-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylateSTK758171AKOS001734779AKOS022012420ST047242AG-205/11445535SR-01000520210SR-01000520210-1methyl 2-amino-1-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
Show more names
3-Quinolinecarboxylic acid, 2-amino-1-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-1,4,5,6,7,8-hexahydro-5-oxo-, methyl ester
methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(4-bromophenyl)-5-oxo-1,4,6,7,8-penta hydroquinoline-3-carboxylate
Database identifiers
- CAS
312289-68-2
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 91.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 833
Physicochemical properties
- Boiling point
- 655.707 · 655.707±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.489 · 1.489±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.936 · 3.936±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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