3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

C23H28N2O7 — CID 42964073

IUPAC3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N(c1ccccc1)C(C)C
InChIInChI=1S/C23H28N2O7/c1-13(2)25(16-10-8-7-9-11-16)17(26)12-32-23(29)20-18(21(27)30-5)14(3)24-15(4)19(20)22(28)31-6/h7-11,13,20,24H,12H2,1-6H3
InChIKeyDGUXYYSNTHTHJY-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.08
Rot. Bonds7

About 3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 42964073) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is 3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID42964073
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N(c1ccccc1)C(C)C
InChIInChI=1S/C23H28N2O7/c1-13(2)25(16-10-8-7-9-11-16)17(26)12-32-23(29)20-18(21(27)30-5)14(3)24-15(4)19(20)22(28)31-6/h7-11,13,20,24H,12H2,1-6H3
InChIKeyDGUXYYSNTHTHJY-UHFFFAOYSA-N
XLogP2.08
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.08
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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Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 42964073) is 3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N(c1ccccc1)C(C)C.
What is the InChIKey of 3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is DGUXYYSNTHTHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7/c1-13(2)25(16-10-8-7-9-11-16)17(26)12-32-23(29)20-18(21(27)30-5)14(3)24-15(4)19(20)22(28)31-6/h7-11,13,20,24H,12H2,1-6H3.
What are the key properties of 3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 444.48 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 42964073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).