diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium

C23H28N3O3+ — CID 6980719

IUPACdiethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccncc1
InChIInChI=1S/C23H27N3O3/c1-4-25(5-2)14-15-26-20(17-10-12-24-13-11-17)19(22(28)23(26)29)21(27)18-8-6-16(3)7-9-18/h6-13,20,27H,4-5,14-15H2,1-3H3/p+1/b21-19+/t20-/m0/s1
InChIKeyYVVPYABKHXRLSG-NHFXJNLRSA-O
MW394.50 g/mol
LogP1.74
Rot. Bonds7

About diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium

diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium (PubChem CID 6980719) has the molecular formula C23H28N3O3+ and a molecular weight of 394.50 g/mol. Its IUPAC name is diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium
PubChem CID6980719
Molecular FormulaC23H28N3O3+
Molecular Weight394.50 g/mol
Exact Mass394.21
IUPAC Namediethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccncc1
InChIInChI=1S/C23H27N3O3/c1-4-25(5-2)14-15-26-20(17-10-12-24-13-11-17)19(22(28)23(26)29)21(27)18-8-6-16(3)7-9-18/h6-13,20,27H,4-5,14-15H2,1-3H3/p+1/b21-19+/t20-/m0/s1
InChIKeyYVVPYABKHXRLSG-NHFXJNLRSA-O
XLogP1.74
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.74
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-4-ylpyrrolidin-1-yl]ethyl-diethylazanium
CID 6964482
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635028
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2908223
diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium
CID 6964289
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1281527
2-[4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-diethylazanium
CID 5093451
2-[(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-diethylazanium
CID 7381824
2-[2-(4-bromophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 5065823
diethyl-[2-[(2S)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
CID 7464582
2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 7421477
diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
CID 7182558
diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium
CID 6973800

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium?
The IUPAC name of diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium (CID 6980719) is diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium is CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccncc1.
What is the InChIKey of diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium?
The InChIKey is YVVPYABKHXRLSG-NHFXJNLRSA-O. The full InChI is InChI=1S/C23H27N3O3/c1-4-25(5-2)14-15-26-20(17-10-12-24-13-11-17)19(22(28)23(26)29)21(27)18-8-6-16(3)7-9-18/h6-13,20,27H,4-5,14-15H2,1-3H3/p+1/b21-19+/t20-/m0/s1.
What are the key properties of diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium?
diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium has a molecular weight of 394.50 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium is sourced from PubChem (CID 6980719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).