(4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

C22H25N3O3 — CID 6995488

IUPAC(4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-3-24(4-2)14-15-25-19(16-8-6-5-7-9-16)18(21(27)22(25)28)20(26)17-10-12-23-13-11-17/h5-13,19,26H,3-4,14-15H2,1-2H3/b20-18-/t19-/m1/s1
InChIKeyBAMQKOALNWOEKD-LAFOYAEKSA-N
MW379.46 g/mol
LogP2.85
Rot. Bonds7

About (4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 6995488) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID6995488
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-3-24(4-2)14-15-25-19(16-8-6-5-7-9-16)18(21(27)22(25)28)20(26)17-10-12-23-13-11-17/h5-13,19,26H,3-4,14-15H2,1-2H3/b20-18-/t19-/m1/s1
InChIKeyBAMQKOALNWOEKD-LAFOYAEKSA-N
XLogP2.85
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6199486
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5457886
(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6998238
(5S)-5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 28989828
(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 5389965
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione;hydrochloride
CID 126478091
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6271480
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98314870
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6295459
1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 660231
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640703
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 2926319

Frequently Asked Questions

What is the IUPAC name of (4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 6995488) is (4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)[C@H]1c1ccccc1.
What is the InChIKey of (4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is BAMQKOALNWOEKD-LAFOYAEKSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-24(4-2)14-15-25-19(16-8-6-5-7-9-16)18(21(27)22(25)28)20(26)17-10-12-23-13-11-17/h5-13,19,26H,3-4,14-15H2,1-2H3/b20-18-/t19-/m1/s1.
What are the key properties of (4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 379.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 6995488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).