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

C22H26N3O3+ — CID 7082222

IUPAC3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccn2)cc1
InChIInChI=1S/C22H25N3O3/c1-15-8-10-16(11-9-15)20(26)18-19(17-7-4-5-12-23-17)25(22(28)21(18)27)14-6-13-24(2)3/h4-5,7-12,19,26H,6,13-14H2,1-3H3/p+1/b20-18+/t19-/m1/s1
InChIKeyWLGYAWJXTLUPJL-LFVOPCPISA-O
MW380.47 g/mol
LogP1.35
Rot. Bonds6

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

3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 7082222) has the molecular formula C22H26N3O3+ and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID7082222
Molecular FormulaC22H26N3O3+
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccn2)cc1
InChIInChI=1S/C22H25N3O3/c1-15-8-10-16(11-9-15)20(26)18-19(17-7-4-5-12-23-17)25(22(28)21(18)27)14-6-13-24(2)3/h4-5,7-12,19,26H,6,13-14H2,1-3H3/p+1/b20-18+/t19-/m1/s1
InChIKeyWLGYAWJXTLUPJL-LFVOPCPISA-O
XLogP1.35
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.35
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

3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7472714
3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7349283
2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 7109818
3-[(2R)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7371727
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628370
3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 6959686
3-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl-dimethylazanium
CID 4751463
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 1290273
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 7307488
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 3744866
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 6548410
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 6988798

Frequently Asked Questions

What is the IUPAC name of 3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium (CID 7082222) is 3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccn2)cc1.
What is the InChIKey of 3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is WLGYAWJXTLUPJL-LFVOPCPISA-O. The full InChI is InChI=1S/C22H25N3O3/c1-15-8-10-16(11-9-15)20(26)18-19(17-7-4-5-12-23-17)25(22(28)21(18)27)14-6-13-24(2)3/h4-5,7-12,19,26H,6,13-14H2,1-3H3/p+1/b20-18+/t19-/m1/s1.
What are the key properties of 3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium?
3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 380.47 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7082222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).