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

C22H25N3O3 — CID 108631275

IUPAC(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2cccnc2)cc1C
InChIInChI=1S/C22H25N3O3/c1-14-7-8-16(12-15(14)2)20(26)18-19(17-6-5-9-23-13-17)25(11-10-24(3)4)22(28)21(18)27/h5-9,12-13,19,26H,10-11H2,1-4H3/b20-18-
InChIKeyYPACKZFLXOXDGO-ZZEZOPTASA-N
MW379.46 g/mol
LogP2.68
Rot. Bonds5

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

(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108631275) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108631275
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2cccnc2)cc1C
InChIInChI=1S/C22H25N3O3/c1-14-7-8-16(12-15(14)2)20(26)18-19(17-6-5-9-23-13-17)25(11-10-24(3)4)22(28)21(18)27/h5-9,12-13,19,26H,10-11H2,1-4H3/b20-18-
InChIKeyYPACKZFLXOXDGO-ZZEZOPTASA-N
XLogP2.68
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.68
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

(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1332653
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631241
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631665
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6132694
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272792
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631466
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631255
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40644468
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 5447536
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98479518
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1162198
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98377417

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108631275) is (4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2cccnc2)cc1C.
What is the InChIKey of (4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is YPACKZFLXOXDGO-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-7-8-16(12-15(14)2)20(26)18-19(17-6-5-9-23-13-17)25(11-10-24(3)4)22(28)21(18)27/h5-9,12-13,19,26H,10-11H2,1-4H3/b20-18-.
What are the key properties of (4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 379.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).