[1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate

C24H28N4O4 — CID 3922140

IUPAC[1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
SMILESCc1ccc(C2C(=C([O-])c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCC[NH+](C)C)o1
InChIInChI=1S/C24H28N4O4/c1-14-8-6-12-27-19(16(3)25-23(14)27)21(29)18-20(17-10-9-15(2)32-17)28(24(31)22(18)30)13-7-11-26(4)5/h6,8-10,12,20,29H,7,11,13H2,1-5H3
InChIKeyPGUOPVXREOPWFT-UHFFFAOYSA-N
MW436.51 g/mol
LogP0.61
Rot. Bonds6

About [1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate

[1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate (PubChem CID 3922140) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is [1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate.

Molecular Properties

Compound Name[1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
PubChem CID3922140
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name[1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
SMILESCc1ccc(C2C(=C([O-])c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCC[NH+](C)C)o1
InChIInChI=1S/C24H28N4O4/c1-14-8-6-12-27-19(16(3)25-23(14)27)21(29)18-20(17-10-9-15(2)32-17)28(24(31)22(18)30)13-7-11-26(4)5/h6,8-10,12,20,29H,7,11,13H2,1-5H3
InChIKeyPGUOPVXREOPWFT-UHFFFAOYSA-N
XLogP0.61
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 50.61
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

(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-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3945035
(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-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6377907
[1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 5099989
[2-(3-chlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 4597647
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3894081
3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4752930
[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3932213
3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7460597
(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

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate?
The IUPAC name of [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) is [1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate.
What is the SMILES notation for [1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate?
The canonical SMILES for [1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate is Cc1ccc(C2C(=C([O-])c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCC[NH+](C)C)o1.
What is the InChIKey of [1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate?
The InChIKey is PGUOPVXREOPWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-14-8-6-12-27-19(16(3)25-23(14)27)21(29)18-20(17-10-9-15(2)32-17)28(24(31)22(18)30)13-7-11-26(4)5/h6,8-10,12,20,29H,7,11,13H2,1-5H3.
What are the key properties of [1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate?
[1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate has a molecular weight of 436.51 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate is sourced from PubChem (CID 3922140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).