2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate

C22H23N3O5 — CID 4921335

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate
SMILESC[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)OCCO3)C1c1ccccn1
InChIInChI=1S/C22H23N3O5/c1-24(2)9-10-25-19(15-5-3-4-8-23-15)18(21(27)22(25)28)20(26)14-6-7-16-17(13-14)30-12-11-29-16/h3-8,13,19,26H,9-12H2,1-2H3
InChIKeyGIZRRFKBHAEGOL-UHFFFAOYSA-N
MW409.44 g/mol
LogP-0.78
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate (PubChem CID 4921335) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate
PubChem CID4921335
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate
SMILESC[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)OCCO3)C1c1ccccn1
InChIInChI=1S/C22H23N3O5/c1-24(2)9-10-25-19(15-5-3-4-8-23-15)18(21(27)22(25)28)20(26)14-6-7-16-17(13-14)30-12-11-29-16/h3-8,13,19,26H,9-12H2,1-2H3
InChIKeyGIZRRFKBHAEGOL-UHFFFAOYSA-N
XLogP-0.78
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 5-0.78
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

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4649619
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 44666471
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 7472459
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 3832579
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 44664258
2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4871737
(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
CID 6222345
[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
CID 4977697
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 42952172
3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7082222
2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 7109818
(4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627899

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate (CID 4921335) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate is C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)OCCO3)C1c1ccccn1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate?
The InChIKey is GIZRRFKBHAEGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-24(2)9-10-25-19(15-5-3-4-8-23-15)18(21(27)22(25)28)20(26)14-6-7-16-17(13-14)30-12-11-29-16/h3-8,13,19,26H,9-12H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate has a molecular weight of 409.44 g/mol, XLogP of -0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4921335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).