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

C24H30N3O3+ — CID 6964289

IUPACdiethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1cccnc1
InChIInChI=1S/C24H29N3O3/c1-4-26(5-2)14-7-15-27-21(19-8-6-13-25-16-19)20(23(29)24(27)30)22(28)18-11-9-17(3)10-12-18/h6,8-13,16,21,28H,4-5,7,14-15H2,1-3H3/p+1/t21-/m0/s1
InChIKeyCJEIBYKBLLKQDL-NRFANRHFSA-O
MW408.52 g/mol
LogP2.13
Rot. Bonds8

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

diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium (PubChem CID 6964289) has the molecular formula C24H30N3O3+ and a molecular weight of 408.52 g/mol. Its IUPAC name is diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium.

Molecular Properties

Compound Namediethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium
PubChem CID6964289
Molecular FormulaC24H30N3O3+
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Namediethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1cccnc1
InChIInChI=1S/C24H29N3O3/c1-4-26(5-2)14-7-15-27-21(19-8-6-13-25-16-19)20(23(29)24(27)30)22(28)18-11-9-17(3)10-12-18/h6,8-13,16,21,28H,4-5,7,14-15H2,1-3H3/p+1/t21-/m0/s1
InChIKeyCJEIBYKBLLKQDL-NRFANRHFSA-O
XLogP2.13
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.13
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

(4Z)-1-butyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631359
2-[(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-diethylazanium
CID 7381824
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 97037349
diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium
CID 6973800
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7182567
diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl]azanium
CID 6980719
2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-diethylazanium
CID 6964484
diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium
CID 7409553
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631512
3-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7394417
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631546
diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium
CID 6971937

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium?
The IUPAC name of diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium (CID 6964289) is diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium.
What is the SMILES notation for diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium?
The canonical SMILES for diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium is CC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1cccnc1.
What is the InChIKey of diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium?
The InChIKey is CJEIBYKBLLKQDL-NRFANRHFSA-O. The full InChI is InChI=1S/C24H29N3O3/c1-4-26(5-2)14-7-15-27-21(19-8-6-13-25-16-19)20(23(29)24(27)30)22(28)18-11-9-17(3)10-12-18/h6,8-13,16,21,28H,4-5,7,14-15H2,1-3H3/p+1/t21-/m0/s1.
What are the key properties of diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium?
diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium has a molecular weight of 408.52 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium is sourced from PubChem (CID 6964289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).