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

C24H29FN2O7 — CID 16531178

IUPAC3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methyl-methylamino]-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)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C24H29FN2O7/c1-6-32-22(29)19-14(3)26-15(4)20(23(30)33-7-2)21(19)24(31)34-13-18(28)27(5)12-16-8-10-17(25)11-9-16/h8-11,21,26H,6-7,12-13H2,1-5H3
InChIKeyCLPOPDKYUBQBAA-UHFFFAOYSA-N
MW476.50 g/mol
LogP2.22
Rot. Bonds9

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

3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 16531178) has the molecular formula C24H29FN2O7 and a molecular weight of 476.50 g/mol. Its IUPAC name is 3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID16531178
Molecular FormulaC24H29FN2O7
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methyl-methylamino]-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)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C24H29FN2O7/c1-6-32-22(29)19-14(3)26-15(4)20(23(30)33-7-2)21(19)24(31)34-13-18(28)27(5)12-16-8-10-17(25)11-9-16/h8-11,21,26H,6-7,12-13H2,1-5H3
InChIKeyCLPOPDKYUBQBAA-UHFFFAOYSA-N
XLogP2.22
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634489
4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 4688764
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604549
2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505379
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55325913
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
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 78762371
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-benzoylbenzoate
CID 7203975
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
CID 18158295
2-(4-aminophenoxy)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 10085503
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
2-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 112792570

Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methyl-methylamino]-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-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 16531178) is 3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methyl-methylamino]-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-fluorophenyl)methyl-methylamino]-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-fluorophenyl)methyl-methylamino]-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)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is CLPOPDKYUBQBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O7/c1-6-32-22(29)19-14(3)26-15(4)20(23(30)33-7-2)21(19)24(31)34-13-18(28)27(5)12-16-8-10-17(25)11-9-16/h8-11,21,26H,6-7,12-13H2,1-5H3.
What are the key properties of 3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 476.50 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 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-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 16531178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).