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

C25H32N2O7 — CID 3986684

IUPAC3-O,5-O-diethyl 4-O-[2-oxo-2-(4-propan-2-ylanilino)ethyl] 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)C)cc1
InChIInChI=1S/C25H32N2O7/c1-7-32-23(29)20-15(5)26-16(6)21(24(30)33-8-2)22(20)25(31)34-13-19(28)27-18-11-9-17(10-12-18)14(3)4/h9-12,14,22,26H,7-8,13H2,1-6H3,(H,27,28)
InChIKeyCLXXLYDKLMGDLG-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.19
Rot. Bonds9

About 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

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 (PubChem CID 3986684) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-O,5-O-diethyl 4-O-[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID3986684
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name3-O,5-O-diethyl 4-O-[2-oxo-2-(4-propan-2-ylanilino)ethyl] 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)C)cc1
InChIInChI=1S/C25H32N2O7/c1-7-32-23(29)20-15(5)26-16(6)21(24(30)33-8-2)22(20)25(31)34-13-19(28)27-18-11-9-17(10-12-18)14(3)4/h9-12,14,22,26H,7-8,13H2,1-6H3,(H,27,28)
InChIKeyCLXXLYDKLMGDLG-UHFFFAOYSA-N
XLogP3.19
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

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
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
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
3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 23761858
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778091
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
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
ethyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 682450
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932591
3-O,5-O-diethyl 4-O-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 32975226
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate
CID 7765240

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is CLXXLYDKLMGDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-7-32-23(29)20-15(5)26-16(6)21(24(30)33-8-2)22(20)25(31)34-13-19(28)27-18-11-9-17(10-12-18)14(3)4/h9-12,14,22,26H,7-8,13H2,1-6H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 472.54 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3986684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).