EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:76917 - methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

ChEBI IDCHEBI:76917
ChEBI Namemethyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Stars
DefinitionA dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris.
Last Modified16 May 2016
SubmitterGareth Owen
DownloadsMolfile
FormulaC20H24N2O6
Net Charge0
Average Mass388.420
Monoisotopic Mass388.16344
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3
InChIKeyVKQFCGNPDRICFG-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CHEBI:76917) is a C-nitro compound (CHEBI:35716)
methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CHEBI:76917) is a dicarboxylic acids and O-substituted derivatives (CHEBI:131927)
methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CHEBI:76917) is a diester (CHEBI:51307)
methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CHEBI:76917) is a dihydropyridine (CHEBI:50075)
methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CHEBI:76917) is a methyl ester (CHEBI:25248)
Incoming Relation(s)
(R)-nisoldipine (CHEBI:76918) is a methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CHEBI:76917)
(S)-nisoldipine (CHEBI:76919) is a methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CHEBI:76917)
IUPAC Name 
methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Manual XrefsDatabases
C07699KEGG COMPOUND
D00618KEGG DRUG
LSM-5172LINCS
Registry NumbersSources
CAS:63675-72-9KEGG COMPOUND