(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

C20H20ClN3O3 — CID 1337649

IUPAC(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccncc1
InChIInChI=1S/C20H20ClN3O3/c1-23(2)11-12-24-17(13-7-9-22-10-8-13)16(19(26)20(24)27)18(25)14-3-5-15(21)6-4-14/h3-10,17,25H,11-12H2,1-2H3/t17-/m0/s1
InChIKeyXREGWRJQRNLUAU-KRWDZBQOSA-N
MW385.85 g/mol
LogP2.72
Rot. Bonds5

About (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 1337649) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID1337649
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccncc1
InChIInChI=1S/C20H20ClN3O3/c1-23(2)11-12-24-17(13-7-9-22-10-8-13)16(19(26)20(24)27)18(25)14-3-5-15(21)6-4-14/h3-10,17,25H,11-12H2,1-2H3/t17-/m0/s1
InChIKeyXREGWRJQRNLUAU-KRWDZBQOSA-N
XLogP2.72
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 52.72
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

1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2908223
(4E,5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7182438
(5R)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1122874
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6045030
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108615713
(4Z)-5-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108641418
(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6998238
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634781
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2918811
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1281527
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3959577
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1289020

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 1337649) is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccncc1.
What is the InChIKey of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is XREGWRJQRNLUAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-23(2)11-12-24-17(13-7-9-22-10-8-13)16(19(26)20(24)27)18(25)14-3-5-15(21)6-4-14/h3-10,17,25H,11-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 385.85 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1337649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).