3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 1-methylethyl ester, (4S)-
Basic information
- CAS
77940-93-3- Standard SMILES
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1- InChIKey
UIAGMCDKSXEBJQ-IBGZPJMESA-N- Molecular formula
- C21H26N2O7
- Average molar mass
- 418.4 g/mol
- Monoisotopic mass
- 418.17400117
Names & identifiers
- Preferred name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 1-methylethyl ester, (4S)-
- IUPAC
- 3-O-(2-methoxyethyl) 5-O-propan-2-yl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Names & synonyms
77940-93-3(S)-nimodipineNimodipine, (S)-3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 1-methylethyl ester, (4S)-91150Y74PEpropan-2-yl 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateUNII-91150Y74PECAS-66085-59-4(-)-NIMODIPINESCHEMBL34042BIDD:GT0698(S)-(-)-NIMODIPINE
Show more names
CHEMBL255033orb3181565DTXSID90228594BAY-N-5248(-)-BAY-E-9736NCGC00016910-01NS00071606Q27271359
Database identifiers
- CAS
77940-93-3- PubChem CID
- 157133
- DTXSID
DTXSID90228594- ChEMBL
CHEMBL255033- UNII
- 91150Y74PE
- Nikkaji
- J488.140K
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 736
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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