(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione

C20H18N2O5 — CID 108631460

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1cccnc1
InChIInChI=1S/C20H18N2O5/c1-2-8-22-17(13-4-3-7-21-10-13)16(19(24)20(22)25)18(23)12-5-6-14-15(9-12)27-11-26-14/h3-7,9-10,17,23H,2,8,11H2,1H3/b18-16-
InChIKeyHIXNZBQKFVRHQA-VLGSPTGOSA-N
MW366.37 g/mol
LogP2.64
Rot. Bonds4

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108631460) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108631460
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1cccnc1
InChIInChI=1S/C20H18N2O5/c1-2-8-22-17(13-4-3-7-21-10-13)16(19(24)20(22)25)18(23)12-5-6-14-15(9-12)27-11-26-14/h3-7,9-10,17,23H,2,8,11H2,1H3/b18-16-
InChIKeyHIXNZBQKFVRHQA-VLGSPTGOSA-N
XLogP2.64
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631178
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4864153
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620119
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631870
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631447
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634876
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4864129
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631466
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6221086
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631433
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621395

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108631460) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1cccnc1.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is HIXNZBQKFVRHQA-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-2-8-22-17(13-4-3-7-21-10-13)16(19(24)20(22)25)18(23)12-5-6-14-15(9-12)27-11-26-14/h3-7,9-10,17,23H,2,8,11H2,1H3/b18-16-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 366.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).