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

C23H27FN2O7 — CID 4010124

IUPAC3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)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)NCc1ccc(F)cc1
InChIInChI=1S/C23H27FN2O7/c1-5-31-21(28)18-13(3)26-14(4)19(22(29)32-6-2)20(18)23(30)33-12-17(27)25-11-15-7-9-16(24)10-8-15/h7-10,20,26H,5-6,11-12H2,1-4H3,(H,25,27)
InChIKeyPZYRNOBHCDTBDQ-UHFFFAOYSA-N
MW462.47 g/mol
LogP1.88
Rot. Bonds9

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

3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 4010124) has the molecular formula C23H27FN2O7 and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)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)methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID4010124
Molecular FormulaC23H27FN2O7
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)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)NCc1ccc(F)cc1
InChIInChI=1S/C23H27FN2O7/c1-5-31-21(28)18-13(3)26-14(4)19(22(29)32-6-2)20(18)23(30)33-12-17(27)25-11-15-7-9-16(24)10-8-15/h7-10,20,26H,5-6,11-12H2,1-4H3,(H,25,27)
InChIKeyPZYRNOBHCDTBDQ-UHFFFAOYSA-N
XLogP1.88
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)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)methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 4010124) is 3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)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)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)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)NCc1ccc(F)cc1.
What is the InChIKey of 3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is PZYRNOBHCDTBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O7/c1-5-31-21(28)18-13(3)26-14(4)19(22(29)32-6-2)20(18)23(30)33-12-17(27)25-11-15-7-9-16(24)10-8-15/h7-10,20,26H,5-6,11-12H2,1-4H3,(H,25,27).
What are the key properties of 3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 462.47 g/mol, XLogP of 1.88, 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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 4010124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).