[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate

C24H26N4O3 — CID 3945035

IUPAC[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
SMILESCc1nc2c(C)cccn2c1C([O-])=C1C(=O)C(=O)N(CC[NH+](C)C)C1c1ccccc1
InChIInChI=1S/C24H26N4O3/c1-15-9-8-12-27-19(16(2)25-23(15)27)21(29)18-20(17-10-6-5-7-11-17)28(14-13-26(3)4)24(31)22(18)30/h5-12,20,29H,13-14H2,1-4H3
InChIKeyPMIGZKXDHBEJPJ-UHFFFAOYSA-N
MW418.50 g/mol
LogP0.32
Rot. Bonds5

About [1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate

[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate (PubChem CID 3945035) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is [1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate.

Molecular Properties

Compound Name[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
PubChem CID3945035
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
SMILESCc1nc2c(C)cccn2c1C([O-])=C1C(=O)C(=O)N(CC[NH+](C)C)C1c1ccccc1
InChIInChI=1S/C24H26N4O3/c1-15-9-8-12-27-19(16(2)25-23(15)27)21(29)18-20(17-10-6-5-7-11-17)28(14-13-26(3)4)24(31)22(18)30/h5-12,20,29H,13-14H2,1-4H3
InChIKeyPMIGZKXDHBEJPJ-UHFFFAOYSA-N
XLogP0.32
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 50.32
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-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 6143606
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 6049689
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 6051750
[1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3922140
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98120510
(E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 6281889
[2-(3-chlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 4597647
4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 4589136
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 6141946
(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5206531
[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3932213
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6056892

Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate?
The IUPAC name of [1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate (CID 3945035) is [1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate.
What is the SMILES notation for [1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate?
The canonical SMILES for [1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate is Cc1nc2c(C)cccn2c1C([O-])=C1C(=O)C(=O)N(CC[NH+](C)C)C1c1ccccc1.
What is the InChIKey of [1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate?
The InChIKey is PMIGZKXDHBEJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15-9-8-12-27-19(16(2)25-23(15)27)21(29)18-20(17-10-6-5-7-11-17)28(14-13-26(3)4)24(31)22(18)30/h5-12,20,29H,13-14H2,1-4H3.
What are the key properties of [1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate?
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate has a molecular weight of 418.50 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate is sourced from PubChem (CID 3945035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).