3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C22H25N3O6 — CID 10432659

IUPAC3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC(C)C)=C(C)N1
InChIInChI=1S/C22H25N3O6/c1-13(2)12-31-22(27)19-15(4)24-14(3)18(21(26)30-10-6-9-23)20(19)16-7-5-8-17(11-16)25(28)29/h5,7-8,11,13,20,24H,6,10,12H2,1-4H3
InChIKeyMVTBDNOKIUESKN-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.49
Rot. Bonds8

About 3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10432659) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10432659
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC(C)C)=C(C)N1
InChIInChI=1S/C22H25N3O6/c1-13(2)12-31-22(27)19-15(4)24-14(3)18(21(26)30-10-6-9-23)20(19)16-7-5-8-17(11-16)25(28)29/h5,7-8,11,13,20,24H,6,10,12H2,1-4H3
InChIKeyMVTBDNOKIUESKN-UHFFFAOYSA-N
XLogP3.49
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86748548
2-cyanoethyl (4R)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842387
3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70515373
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
5-O-benzyl 3-O-(2-cyanoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70514988
3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70515225
2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 14998925
5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10098310
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4073664
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10432659) is 3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCC#N)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC(C)C)=C(C)N1.
What is the InChIKey of 3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MVTBDNOKIUESKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-13(2)12-31-22(27)19-15(4)24-14(3)18(21(26)30-10-6-9-23)20(19)16-7-5-8-17(11-16)25(28)29/h5,7-8,11,13,20,24H,6,10,12H2,1-4H3.
What are the key properties of 3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 427.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10432659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).