[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

C25H24N4O5 — CID 4678931

IUPAC[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
SMILESCCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2cccnc2)c1C
InChIInChI=1S/C25H24N4O5/c1-4-34-25(33)20-14(2)18(15(3)28-20)22(30)19-21(17-8-6-10-27-12-17)29(24(32)23(19)31)13-16-7-5-9-26-11-16/h5-12,21,28,30H,4,13H2,1-3H3
InChIKeyZIZBARBFOQSAOH-UHFFFAOYSA-N
MW460.49 g/mol
LogP1.44
Rot. Bonds6

About [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (PubChem CID 4678931) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

Molecular Properties

Compound Name[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
PubChem CID4678931
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
SMILESCCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2cccnc2)c1C
InChIInChI=1S/C25H24N4O5/c1-4-34-25(33)20-14(2)18(15(3)28-20)22(30)19-21(17-8-6-10-27-12-17)29(24(32)23(19)31)13-16-7-5-9-26-11-16/h5-12,21,28,30H,4,13H2,1-3H3
InChIKeyZIZBARBFOQSAOH-UHFFFAOYSA-N
XLogP1.44
TPSA129.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.44
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

[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 5129409
(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4683242
[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3931369
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3895305
ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98375060
ethyl 4-[(E)-[(2S)-2-(3-fluorophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98323012
ethyl 4-[[(2R)-2-(3-chlorophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40999739
ethyl 4-[[2-(3-chlorophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3314214
(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6222474
ethyl 4-[[2-(4-ethoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3435402
ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42952192
ethyl 4-[hydroxy-[(2R)-2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40959372

Frequently Asked Questions

What is the IUPAC name of [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
The IUPAC name of [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (CID 4678931) is [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.
What is the SMILES notation for [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
The canonical SMILES for [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is CCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2cccnc2)c1C.
What is the InChIKey of [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
The InChIKey is ZIZBARBFOQSAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-4-34-25(33)20-14(2)18(15(3)28-20)22(30)19-21(17-8-6-10-27-12-17)29(24(32)23(19)31)13-16-7-5-9-26-11-16/h5-12,21,28,30H,4,13H2,1-3H3.
What are the key properties of [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate has a molecular weight of 460.49 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is sourced from PubChem (CID 4678931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).