2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium

C24H30N3O3+ — CID 6964482

IUPAC2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2cc(C)ccc2C)[C@@H]1c1ccncc1
InChIInChI=1S/C24H29N3O3/c1-5-26(6-2)13-14-27-21(18-9-11-25-12-10-18)20(23(29)24(27)30)22(28)19-15-16(3)7-8-17(19)4/h7-12,15,21,28H,5-6,13-14H2,1-4H3/p+1/t21-/m0/s1
InChIKeyPTOUXESFGNPHAG-NRFANRHFSA-O
MW408.52 g/mol
LogP2.04
Rot. Bonds7

About 2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium

2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium (PubChem CID 6964482) has the molecular formula C24H30N3O3+ and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium
PubChem CID6964482
Molecular FormulaC24H30N3O3+
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2cc(C)ccc2C)[C@@H]1c1ccncc1
InChIInChI=1S/C24H29N3O3/c1-5-26(6-2)13-14-27-21(18-9-11-25-12-10-18)20(23(29)24(27)30)22(28)19-15-16(3)7-8-17(19)4/h7-12,15,21,28H,5-6,13-14H2,1-4H3/p+1/t21-/m0/s1
InChIKeyPTOUXESFGNPHAG-NRFANRHFSA-O
XLogP2.04
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-diethylazanium
CID 6964484
3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium
CID 4120455
diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium
CID 6980719
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153255
(5S)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082515
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266748
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266811
2-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4115570
2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6973470
2-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4115577
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4711285
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612828

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium (CID 6964482) is 2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium is CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2cc(C)ccc2C)[C@@H]1c1ccncc1.
What is the InChIKey of 2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium?
The InChIKey is PTOUXESFGNPHAG-NRFANRHFSA-O. The full InChI is InChI=1S/C24H29N3O3/c1-5-26(6-2)13-14-27-21(18-9-11-25-12-10-18)20(23(29)24(27)30)22(28)19-15-16(3)7-8-17(19)4/h7-12,15,21,28H,5-6,13-14H2,1-4H3/p+1/t21-/m0/s1.
What are the key properties of 2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium?
2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium has a molecular weight of 408.52 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 6964482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).