3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium

C22H26N3O4+ — CID 6964370

IUPAC3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)c1
InChIInChI=1S/C22H25N3O4/c1-24(2)11-6-12-25-19(16-8-5-10-23-14-16)18(21(27)22(25)28)20(26)15-7-4-9-17(13-15)29-3/h4-5,7-10,13-14,19,26H,6,11-12H2,1-3H3/p+1/t19-/m1/s1
InChIKeyIOBYKEWSHYWCSZ-LJQANCHMSA-O
MW396.47 g/mol
LogP1.05
Rot. Bonds7

About 3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium

3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 6964370) has the molecular formula C22H26N3O4+ and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID6964370
Molecular FormulaC22H26N3O4+
Molecular Weight396.47 g/mol
Exact Mass396.19
IUPAC Name3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)c1
InChIInChI=1S/C22H25N3O4/c1-24(2)11-6-12-25-19(16-8-5-10-23-14-16)18(21(27)22(25)28)20(26)15-7-4-9-17(13-15)29-3/h4-5,7-10,13-14,19,26H,6,11-12H2,1-3H3/p+1/t19-/m1/s1
InChIKeyIOBYKEWSHYWCSZ-LJQANCHMSA-O
XLogP1.05
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.05
H-Bond Donors ≤ 52
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'}

Analyze 3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1081854
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 74938517
2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 7272787
3-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7394417
3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7072329
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6398917
3-[(2S)-3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7447791
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 3538832
3-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 4752914
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4633451
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153180
3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4752930

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium (CID 6964370) is 3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium is COc1cccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)c1.
What is the InChIKey of 3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is IOBYKEWSHYWCSZ-LJQANCHMSA-O. The full InChI is InChI=1S/C22H25N3O4/c1-24(2)11-6-12-25-19(16-8-5-10-23-14-16)18(21(27)22(25)28)20(26)15-7-4-9-17(13-15)29-3/h4-5,7-10,13-14,19,26H,6,11-12H2,1-3H3/p+1/t19-/m1/s1.
What are the key properties of 3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium?
3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 396.47 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 6964370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).