(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C22H24N4O5 — CID 108635106

IUPAC(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccncc1
InChIInChI=1S/C22H24N4O5/c1-3-24(4-2)12-13-25-19(15-8-10-23-11-9-15)18(21(28)22(25)29)20(27)16-6-5-7-17(14-16)26(30)31/h5-11,14,19,27H,3-4,12-13H2,1-2H3/b20-18-
InChIKeyGFOQAANKESYOHV-ZZEZOPTASA-N
MW424.46 g/mol
LogP2.75
Rot. Bonds8

About (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108635106) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108635106
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccncc1
InChIInChI=1S/C22H24N4O5/c1-3-24(4-2)12-13-25-19(15-8-10-23-11-9-15)18(21(28)22(25)29)20(27)16-6-5-7-17(14-16)26(30)31/h5-11,14,19,27H,3-4,12-13H2,1-2H3/b20-18-
InChIKeyGFOQAANKESYOHV-ZZEZOPTASA-N
XLogP2.75
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576758
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108690056
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634665
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98330995
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632182
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98329861
(4Z,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6344278
(4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6995488
(4Z)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108641414
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2951141
(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1332700
(5S)-5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 28989828

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108635106) is (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccncc1.
What is the InChIKey of (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is GFOQAANKESYOHV-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H24N4O5/c1-3-24(4-2)12-13-25-19(15-8-10-23-11-9-15)18(21(28)22(25)29)20(27)16-6-5-7-17(14-16)26(30)31/h5-11,14,19,27H,3-4,12-13H2,1-2H3/b20-18-.
What are the key properties of (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 424.46 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108635106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).