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

C22H24N3O5+ — CID 7072329

IUPAC3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)[C@H]1c1cccnc1
InChIInChI=1S/C22H23N3O5/c1-24(2)9-4-10-25-19(15-5-3-8-23-12-15)18(21(27)22(25)28)20(26)14-6-7-16-17(11-14)30-13-29-16/h3,5-8,11-12,19,26H,4,9-10,13H2,1-2H3/p+1/b20-18-/t19-/m1/s1
InChIKeyCZEFEGITKXZZGX-LAFOYAEKSA-O
MW410.45 g/mol
LogP0.77
Rot. Bonds6

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

3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 7072329) has the molecular formula C22H24N3O5+ and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID7072329
Molecular FormulaC22H24N3O5+
Molecular Weight410.45 g/mol
Exact Mass410.17
IUPAC Name3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)[C@H]1c1cccnc1
InChIInChI=1S/C22H23N3O5/c1-24(2)9-4-10-25-19(15-5-3-8-23-12-15)18(21(27)22(25)28)20(26)14-6-7-16-17(11-14)30-13-29-16/h3,5-8,11-12,19,26H,4,9-10,13H2,1-2H3/p+1/b20-18-/t19-/m1/s1
InChIKeyCZEFEGITKXZZGX-LAFOYAEKSA-O
XLogP0.77
TPSA93.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 50.77
H-Bond Donors ≤ 52
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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631460
(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
3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 6964370
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631870
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634876
3-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7394417
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6221086
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4864129
(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
CID 3973356
diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium
CID 6964289
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6221147

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium (CID 7072329) is 3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium is C[NH+](C)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)[C@H]1c1cccnc1.
What is the InChIKey of 3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is CZEFEGITKXZZGX-LAFOYAEKSA-O. The full InChI is InChI=1S/C22H23N3O5/c1-24(2)9-4-10-25-19(15-5-3-8-23-12-15)18(21(27)22(25)28)20(26)14-6-7-16-17(11-14)30-13-29-16/h3,5-8,11-12,19,26H,4,9-10,13H2,1-2H3/p+1/b20-18-/t19-/m1/s1.
What are the key properties of 3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium?
3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 410.45 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7072329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).