3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

C23H27N3O9 — CID 23763126

IUPAC3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27N3O9/c1-6-33-21(28)18-13(4)24-14(5)19(22(29)34-7-2)20(18)23(30)35-11-17(27)25-15-9-8-12(3)16(10-15)26(31)32/h8-10,20,24H,6-7,11H2,1-5H3,(H,25,27)
InChIKeyWPNQJDXFCUAUDO-UHFFFAOYSA-N
MW489.48 g/mol
LogP2.28
Rot. Bonds9

About 3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 23763126) has the molecular formula C23H27N3O9 and a molecular weight of 489.48 g/mol. Its IUPAC name is 3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID23763126
Molecular FormulaC23H27N3O9
Molecular Weight489.48 g/mol
Exact Mass489.17
IUPAC Name3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27N3O9/c1-6-33-21(28)18-13(4)24-14(5)19(22(29)34-7-2)20(18)23(30)35-11-17(27)25-15-9-8-12(3)16(10-15)26(31)32/h8-10,20,24H,6-7,11H2,1-5H3,(H,25,27)
InChIKeyWPNQJDXFCUAUDO-UHFFFAOYSA-N
XLogP2.28
TPSA163.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate with MolForge

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Related Compounds

4-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3553337
3-O,5-O-diethyl 4-O-[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3986684
4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3637570
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide
CID 102610693
3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 23761858

Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 23763126) is 3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is WPNQJDXFCUAUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O9/c1-6-33-21(28)18-13(4)24-14(5)19(22(29)34-7-2)20(18)23(30)35-11-17(27)25-15-9-8-12(3)16(10-15)26(31)32/h8-10,20,24H,6-7,11H2,1-5H3,(H,25,27).
What are the key properties of 3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 489.48 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 23763126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).