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

C24H30N2O9 — CID 3637570

IUPAC4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 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)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C24H30N2O9/c1-7-33-22(28)19-13(3)25-14(4)20(23(29)34-8-2)21(19)24(30)35-12-18(27)26-15-9-16(31-5)11-17(10-15)32-6/h9-11,21,25H,7-8,12H2,1-6H3,(H,26,27)
InChIKeySKQZCLPGKOLIRQ-UHFFFAOYSA-N
MW490.51 g/mol
LogP2.08
Rot. Bonds10

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

4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 3637570) has the molecular formula C24H30N2O9 and a molecular weight of 490.51 g/mol. Its IUPAC name is 4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID3637570
Molecular FormulaC24H30N2O9
Molecular Weight490.51 g/mol
Exact Mass490.20
IUPAC Name4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 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)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C24H30N2O9/c1-7-33-22(28)19-13(3)25-14(4)20(23(29)34-8-2)21(19)24(30)35-12-18(27)26-15-9-16(31-5)11-17(10-15)32-6/h9-11,21,25H,7-8,12H2,1-6H3,(H,26,27)
InChIKeySKQZCLPGKOLIRQ-UHFFFAOYSA-N
XLogP2.08
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 23761858
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
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
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-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3434961
N-(3,5-dimethoxyphenyl)-2-sulfanylacetamide
CID 2971820
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
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 23996290
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
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
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate
CID 23859785

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 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) is 4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 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)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of 4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is SKQZCLPGKOLIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O9/c1-7-33-22(28)19-13(3)25-14(4)20(23(29)34-8-2)21(19)24(30)35-12-18(27)26-15-9-16(31-5)11-17(10-15)32-6/h9-11,21,25H,7-8,12H2,1-6H3,(H,26,27).
What are the key properties of 4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 490.51 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 3637570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).