4-(2,5-Dimethyl-3-thienyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
Basic information
- CAS
441783-97-7- Standard SMILES
CC1=C(C(=O)Nc2cc(C)ccn2)C(c2cc(C)sc2C)C2=C(CC(C)(C)CC2=O)N1- InChIKey
MTCXQSFIPHYFDJ-UHFFFAOYSA-N- Molecular formula
- C25H29N3O2S
- Average molar mass
- 435.6 g/mol
- Monoisotopic mass
- 435.19804835
Names & identifiers
- Preferred name
- 4-(2,5-Dimethyl-3-thienyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
- IUPAC
- 4-(2,5-dimethylthiophen-3-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
Names & synonyms
441783-97-74-(2,5-DIMETHYL-3-THIENYL)-2,7,7-TRIMETHYL-N-(4-METHYL-2-PYRIDINYL)-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBOXAMIDERefChem:510781648-345-14-(2,5-dimethylthiophen-3-yl)-2,7,7-trimethyl-N-(4-methylpyridin-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamideAKOS001647770EU-0010633SR-01000485396SR-01000485396-1
Database identifiers
- CAS
441783-97-7- PubChem CID
- 3636727
- EC Number
- 648-345-1
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 99.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 831
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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