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

C25H31N3O4 — CID 3278190

IUPAC[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)C1c1ccncc1
InChIInChI=1S/C25H31N3O4/c1-5-27(6-2)15-16-28-22(18-11-13-26-14-12-18)21(24(30)25(28)31)23(29)19-7-9-20(10-8-19)32-17(3)4/h7-14,17,22,29H,5-6,15-16H2,1-4H3
InChIKeyQUJKJPPNVBDXRQ-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.02
Rot. Bonds9

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

[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (PubChem CID 3278190) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

Compound Name[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
PubChem CID3278190
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)C1c1ccncc1
InChIInChI=1S/C25H31N3O4/c1-5-27(6-2)15-16-28-22(18-11-13-26-14-12-18)21(24(30)25(28)31)23(29)19-7-9-20(10-8-19)32-17(3)4/h7-14,17,22,29H,5-6,15-16H2,1-4H3
InChIKeyQUJKJPPNVBDXRQ-UHFFFAOYSA-N
XLogP1.02
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.02
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

(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 6377548
[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 5238257
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6238319
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6381577
[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 4517145
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6245535
[1-[2-(diethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4920189
(E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6056060
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6222841
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 44666548
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4663852
[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 3318287

Frequently Asked Questions

What is the IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (CID 3278190) is [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.
What is the SMILES notation for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The canonical SMILES for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)C1c1ccncc1.
What is the InChIKey of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The InChIKey is QUJKJPPNVBDXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-5-27(6-2)15-16-28-22(18-11-13-26-14-12-18)21(24(30)25(28)31)23(29)19-7-9-20(10-8-19)32-17(3)4/h7-14,17,22,29H,5-6,15-16H2,1-4H3.
What are the key properties of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate has a molecular weight of 437.54 g/mol, XLogP of 1.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 3278190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).