3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C23H30N3O6+ — CID 7072746

IUPAC3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)=C(C(=O)O[C@@H]2CCC[NH+](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H29N3O6/c1-5-31-22(27)19-14(2)24-15(3)20(23(28)32-18-10-7-11-25(4)13-18)21(19)16-8-6-9-17(12-16)26(29)30/h6,8-9,12,18-19,21H,5,7,10-11,13H2,1-4H3/p+1/t18-,19?,21+/m1/s1
InChIKeySZPPQTRSEXPWNR-DRPMKMPGSA-O
MW444.51 g/mol
LogP1.83
Rot. Bonds6

About 3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 7072746) has the molecular formula C23H30N3O6+ and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID7072746
Molecular FormulaC23H30N3O6+
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)=C(C(=O)O[C@@H]2CCC[NH+](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H29N3O6/c1-5-31-22(27)19-14(2)24-15(3)20(23(28)32-18-10-7-11-25(4)13-18)21(19)16-8-6-9-17(12-16)26(29)30/h6,8-9,12,18-19,21H,5,7,10-11,13H2,1-4H3/p+1/t18-,19?,21+/m1/s1
InChIKeySZPPQTRSEXPWNR-DRPMKMPGSA-O
XLogP1.83
TPSA112.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-O-(1-benzylpiperidin-4-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54431341
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate
CID 54464863
3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7309549
[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium
CID 54370888
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54063050
3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54518497
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 7072746) is 3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C)=C(C(=O)O[C@@H]2CCC[NH+](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SZPPQTRSEXPWNR-DRPMKMPGSA-O. The full InChI is InChI=1S/C23H29N3O6/c1-5-31-22(27)19-14(2)24-15(3)20(23(28)32-18-10-7-11-25(4)13-18)21(19)16-8-6-9-17(12-16)26(29)30/h6,8-9,12,18-19,21H,5,7,10-11,13H2,1-4H3/p+1/t18-,19?,21+/m1/s1.
What are the key properties of 3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 444.51 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 7072746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).