Dimethyl 7-(4-methoxyphenyl)-2-methyl-4-(3-methyl-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
Basic information
- CAS
1005252-46-9- Standard SMILES
COC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(c3ccc(OC)cc3)C2)C1c1sccc1C- InChIKey
RSSMZKWVGLGUFM-UHFFFAOYSA-N- Molecular formula
- C26H27NO6S
- Average molar mass
- 481.6 g/mol
- Monoisotopic mass
- 481.15590875
Names & identifiers
- Preferred name
- Dimethyl 7-(4-methoxyphenyl)-2-methyl-4-(3-methyl-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
- IUPAC
- dimethyl 7-(4-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
- English name
- Dimethyl 7-(4-methoxyphenyl)-2-methyl-4-(3-methyl-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
- Molecular formula
- C26H27NO6S
- Molecular weight
- 481.56
Names & synonyms
Oprea1_583086AP-965/41438628AKOS024413098DIMETHYL 7-(4-METHOXYPHENYL)-2-METHYL-4-(3-METHYL-2-THIENYL)-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3,6-QUINOLINEDICARBOXYLATEdimethyl 7-(4-methoxyphenyl)-2-methyl-4-(3-methylthien-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate3,6-Quinolinedicarboxylic acid, 1,4,5,6,7,8-hexahydro-7-(4-methoxyphenyl)-2-methyl-4-(3-methyl-2-thienyl)-5-oxo-, 3,6-dimethyl ester
Database identifiers
- CAS
1005252-46-9- PubChem CID
- 3735544
- EC Number
- 135-070-2
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 903
Physicochemical properties
- Boiling point
- 627.502 · 627.502±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.314 · 1.314±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.875 · 10.875±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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