[2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate

C23H27N3O5 — CID 5134030

IUPAC[2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
SMILESCOc1ccc(C2C(=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
InChIKeyIDCSARZPTDJXQC-UHFFFAOYSA-N
MW425.49 g/mol
LogP-0.14
Rot. Bonds8

About [2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate

[2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate (PubChem CID 5134030) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
PubChem CID5134030
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
SMILESCOc1ccc(C2C(=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
InChIKeyIDCSARZPTDJXQC-UHFFFAOYSA-N
XLogP-0.14
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 5-0.14
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-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7194513
[2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 5124861
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4687850
(4-bromophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3296547
(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4599959
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 3538832
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 6385248
[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 5145514
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6238319
(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4685490
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 4014914
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4571970

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate (CID 5134030) is [2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate is COc1ccc(C2C(=C([O-])c3ccncc3)C(=O)C(=O)N2CCC[NH+](C)C)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate?
The InChIKey is IDCSARZPTDJXQC-UHFFFAOYSA-N. 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.
What are the key properties of [2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate?
[2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate has a molecular weight of 425.49 g/mol, XLogP of -0.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate is sourced from PubChem (CID 5134030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).