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

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ChEBI Name methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
ChEBI ID CHEBI:76917
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C20H24N2O6
Net Charge 0
Average Mass 388.41440
Monoisotopic Mass 388.16344
InChI InChI=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
InChIKey VKQFCGNPDRICFG-UHFFFAOYSA-N
SMILES COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C
ChEBI Ontology
Outgoing 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 (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 Xrefs Databases
C07699 KEGG COMPOUND
D00618 KEGG DRUG
LSM-5172 LINCS
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Registry Number Type Source
63675-72-9 CAS Registry Number KEGG COMPOUND
Last Modified
16 May 2016
General Comment
2014-01-08 This is the entry for the compound with undefined stereochemistry. There are separate entries for individual enantiomers and for the racemate (nisoldipine).