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

C23H28N2O8 — CID 23761858

IUPAC3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-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)Nc1ccccc1OC
InChIInChI=1S/C23H28N2O8/c1-6-31-21(27)18-13(3)24-14(4)19(22(28)32-7-2)20(18)23(29)33-12-17(26)25-15-10-8-9-11-16(15)30-5/h8-11,20,24H,6-7,12H2,1-5H3,(H,25,26)
InChIKeyDRPWFMFEKCVKME-UHFFFAOYSA-N
MW460.48 g/mol
LogP2.07
Rot. Bonds9

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

3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 23761858) has the molecular formula C23H28N2O8 and a molecular weight of 460.48 g/mol. Its IUPAC name is 3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID23761858
Molecular FormulaC23H28N2O8
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Name3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-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)Nc1ccccc1OC
InChIInChI=1S/C23H28N2O8/c1-6-31-21(27)18-13(3)24-14(4)19(22(28)32-7-2)20(18)23(29)33-12-17(26)25-15-10-8-9-11-16(15)30-5/h8-11,20,24H,6-7,12H2,1-5H3,(H,25,26)
InChIKeyDRPWFMFEKCVKME-UHFFFAOYSA-N
XLogP2.07
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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
4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 42964076
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-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3434961
[2-(2-methoxyanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2364845
4-O-ethyl 2-O-[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483229
3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3998236
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 42964074
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
4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 16531166
4-O-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3877335

Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 23761858) is 3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-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-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-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)Nc1ccccc1OC.
What is the InChIKey of 3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is DRPWFMFEKCVKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8/c1-6-31-21(27)18-13(3)24-14(4)19(22(28)32-7-2)20(18)23(29)33-12-17(26)25-15-10-8-9-11-16(15)30-5/h8-11,20,24H,6-7,12H2,1-5H3,(H,25,26).
What are the key properties of 3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 460.48 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 23761858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).