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

C22H25N3O5 — CID 661885

IUPAC4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccccn2)cc1OC
InChIInChI=1S/C22H25N3O5/c1-24(2)11-12-25-19(15-7-5-6-10-23-15)18(21(27)22(25)28)20(26)14-8-9-16(29-3)17(13-14)30-4/h5-10,13,19,26H,11-12H2,1-4H3
InChIKeyDYEQJJDGKNGZHE-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.08
Rot. Bonds7

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

4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 661885) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID661885
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccccn2)cc1OC
InChIInChI=1S/C22H25N3O5/c1-24(2)11-12-25-19(15-7-5-6-10-23-15)18(21(27)22(25)28)20(26)14-8-9-16(29-3)17(13-14)30-4/h5-10,13,19,26H,11-12H2,1-4H3
InChIKeyDYEQJJDGKNGZHE-UHFFFAOYSA-N
XLogP2.08
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.08
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'}

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Related Compounds

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627758
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 1290273
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627824
5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3653242
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625127
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645749
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1332653
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627789
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 3832579
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 7472459
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926002
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614877

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 661885) is 4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccccn2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is DYEQJJDGKNGZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-24(2)11-12-25-19(15-7-5-6-10-23-15)18(21(27)22(25)28)20(26)14-8-9-16(29-3)17(13-14)30-4/h5-10,13,19,26H,11-12H2,1-4H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 411.46 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 661885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).