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

C23H28N2O7 — CID 5209904

IUPAC3-O,5-O-diethyl 4-O-[2-(4-methylanilino)-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)cc1
InChIInChI=1S/C23H28N2O7/c1-6-30-21(27)18-14(4)24-15(5)19(22(28)31-7-2)20(18)23(29)32-12-17(26)25-16-10-8-13(3)9-11-16/h8-11,20,24H,6-7,12H2,1-5H3,(H,25,26)
InChIKeyJROUVKDMBPMGSF-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.37
Rot. Bonds8

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

3-O,5-O-diethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 5209904) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is 3-O,5-O-diethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,5-O-diethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID5209904
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name3-O,5-O-diethyl 4-O-[2-(4-methylanilino)-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)cc1
InChIInChI=1S/C23H28N2O7/c1-6-30-21(27)18-14(4)24-15(5)19(22(28)31-7-2)20(18)23(29)32-12-17(26)25-16-10-8-13(3)9-11-16/h8-11,20,24H,6-7,12H2,1-5H3,(H,25,26)
InChIKeyJROUVKDMBPMGSF-UHFFFAOYSA-N
XLogP2.37
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-diethyl 4-O-[2-(4-methylanilino)-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-methylanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 5209904) is 3-O,5-O-diethyl 4-O-[2-(4-methylanilino)-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-methylanilino)-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-methylanilino)-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)cc1.
What is the InChIKey of 3-O,5-O-diethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is JROUVKDMBPMGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7/c1-6-30-21(27)18-14(4)24-15(5)19(22(28)31-7-2)20(18)23(29)32-12-17(26)25-16-10-8-13(3)9-11-16/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-(4-methylanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
3-O,5-O-diethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 444.48 g/mol, XLogP of 2.37, 8 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-(4-methylanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 5209904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).