3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-((methyl(phenylmethoxy)amino)carbonyl)-4-(3-nitrophenyl)-, 2-(4-(2-methylphenyl)-1-piperazinyl)ethyl ester, monohydrochloride
Basic information
- CAS
133147-22-5- Standard SMILES
CC1=C(C(=O)OCCN2CCN(c3ccccc3C)CC2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)N(C)OCc2ccccc2)=C(C)N1.Cl- InChIKey
WSKKMNMQLWPTQL-UHFFFAOYSA-N- Molecular formula
- C36H42ClN5O6
- Average molar mass
- 676.2 g/mol
- Monoisotopic mass
- 675.2823618
Names & identifiers
- Preferred name
- 3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-((methyl(phenylmethoxy)amino)carbonyl)-4-(3-nitrophenyl)-, 2-(4-(2-methylphenyl)-1-piperazinyl)ethyl ester, monohydrochloride
- IUPAC
- 2-[4-(2-methylphenyl)piperazin-1-yl]ethyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
Names & synonyms
133147-22-53-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-((methyl(phenylmethoxy)amino)carbonyl)-4-(3-nitrophenyl)-, 2-(4-(2-methylphenyl)-1-piperazinyl)ethyl ester, monohydrochlorideRefChem:282197DTXSID709279772-[4-(2-Methylphenyl)piperazin-1-yl]ethyl 5-[(benzyloxy)(methyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate--hydrogen chloride (1/1)
Database identifiers
- CAS
133147-22-5- PubChem CID
- 3076993
- DTXSID
DTXSID70927977
Properties
Computed structural properties
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,170
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Compound notes
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