3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

C23H28N3O5+ — CID 7194513

IUPAC3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCC[NH+](C)C)cc1OC
InChIInChI=1S/C23H27N3O5/c1-25(2)12-5-13-26-20(16-6-7-17(30-3)18(14-16)31-4)19(22(28)23(26)29)21(27)15-8-10-24-11-9-15/h6-11,14,20,27H,5,12-13H2,1-4H3/p+1/b21-19+/t20-/m0/s1
InChIKeyIDCSARZPTDJXQC-NHFXJNLRSA-O
MW426.49 g/mol
LogP1.06
Rot. Bonds8

About 3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 7194513) has the molecular formula C23H28N3O5+ and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID7194513
Molecular FormulaC23H28N3O5+
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCC[NH+](C)C)cc1OC
InChIInChI=1S/C23H27N3O5/c1-25(2)12-5-13-26-20(16-6-7-17(30-3)18(14-16)31-4)19(22(28)23(26)29)21(27)15-8-10-24-11-9-15/h6-11,14,20,27H,5,12-13H2,1-4H3/p+1/b21-19+/t20-/m0/s1
InChIKeyIDCSARZPTDJXQC-NHFXJNLRSA-O
XLogP1.06
TPSA93.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 51.06
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

[2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 5134030
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108580206
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98377903
(4E)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6286965
2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4758276
1-[3-(diethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 5158144
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108701301
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108615148
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
CID 3561397
(5S)-5-(3,4-dimethoxyphenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7008291
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6288550
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 51855524

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 7194513) is 3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is COc1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCC[NH+](C)C)cc1OC.
What is the InChIKey of 3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is IDCSARZPTDJXQC-NHFXJNLRSA-O. The full InChI is InChI=1S/C23H27N3O5/c1-25(2)12-5-13-26-20(16-6-7-17(30-3)18(14-16)31-4)19(22(28)23(26)29)21(27)15-8-10-24-11-9-15/h6-11,14,20,27H,5,12-13H2,1-4H3/p+1/b21-19+/t20-/m0/s1.
What are the key properties of 3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 426.49 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7194513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).