(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

C22H24N3O4+ — CID 7182517

IUPAC(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C22H23N3O4/c26-20(17-4-2-1-3-5-17)18-19(16-6-8-23-9-7-16)25(22(28)21(18)27)11-10-24-12-14-29-15-13-24/h1-9,19,26H,10-15H2/p+1/b20-18+/t19-/m1/s1
InChIKeyFPPYYDZEZNCMRV-LFVOPCPISA-O
MW394.45 g/mol
LogP0.42
Rot. Bonds5

About (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 7182517) has the molecular formula C22H24N3O4+ and a molecular weight of 394.45 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID7182517
Molecular FormulaC22H24N3O4+
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C22H23N3O4/c26-20(17-4-2-1-3-5-17)18-19(16-6-8-23-9-7-16)25(22(28)21(18)27)11-10-24-12-14-29-15-13-24/h1-9,19,26H,10-15H2/p+1/b20-18+/t19-/m1/s1
InChIKeyFPPYYDZEZNCMRV-LFVOPCPISA-O
XLogP0.42
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4756148
4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 6971515
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 6199481
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988668
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988667
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6971518
[2-(4-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 3652923
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 7410456
(5S)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7529629
(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 4598804
4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 3676925
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6996156

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 7182517) is (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CC[NH+]2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is FPPYYDZEZNCMRV-LFVOPCPISA-O. The full InChI is InChI=1S/C22H23N3O4/c26-20(17-4-2-1-3-5-17)18-19(16-6-8-23-9-7-16)25(22(28)21(18)27)11-10-24-12-14-29-15-13-24/h1-9,19,26H,10-15H2/p+1/b20-18+/t19-/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 394.45 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 7182517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).