[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate

C26H32FN3O4 — CID 5132065

IUPAC[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)c(F)c2)C1c1cccnc1
InChIInChI=1S/C26H32FN3O4/c1-5-29(6-2)13-8-14-30-23(19-9-7-12-28-16-19)22(25(32)26(30)33)24(31)18-10-11-21(20(27)15-18)34-17(3)4/h7,9-12,15-17,23,31H,5-6,8,13-14H2,1-4H3
InChIKeyRJQAZUKCHVMRSX-UHFFFAOYSA-N
MW469.56 g/mol
LogP1.55
Rot. Bonds10

About [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate

[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate (PubChem CID 5132065) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

Compound Name[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
PubChem CID5132065
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)c(F)c2)C1c1cccnc1
InChIInChI=1S/C26H32FN3O4/c1-5-29(6-2)13-8-14-30-23(19-9-7-12-28-16-19)22(25(32)26(30)33)24(31)18-10-11-21(20(27)15-18)34-17(3)4/h7,9-12,15-17,23,31H,5-6,8,13-14H2,1-4H3
InChIKeyRJQAZUKCHVMRSX-UHFFFAOYSA-N
XLogP1.55
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3274997
[1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 5042784
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4977740
[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 5238257
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3402903
4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4045791
diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium
CID 6964289
(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
CID 3973356
[1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3574969
[2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 5023087
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6245535
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6381577

Frequently Asked Questions

What is the IUPAC name of [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate?
The IUPAC name of [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate (CID 5132065) is [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate.
What is the SMILES notation for [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate?
The canonical SMILES for [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate is CC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)c(F)c2)C1c1cccnc1.
What is the InChIKey of [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate?
The InChIKey is RJQAZUKCHVMRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-5-29(6-2)13-8-14-30-23(19-9-7-12-28-16-19)22(25(32)26(30)33)24(31)18-10-11-21(20(27)15-18)34-17(3)4/h7,9-12,15-17,23,31H,5-6,8,13-14H2,1-4H3.
What are the key properties of [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate?
[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate has a molecular weight of 469.56 g/mol, XLogP of 1.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 5132065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).