methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate

C24H23N3O6 — CID 6319770

IUPACmethyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H23N3O6/c1-14-19(26-11-5-4-6-17(26)25-14)21(28)18-20(27(12-13-32-2)23(30)22(18)29)15-7-9-16(10-8-15)24(31)33-3/h4-11,20,28H,12-13H2,1-3H3/b21-18+
InChIKeyVVHFFNZYRAZCNN-DYTRJAOYSA-N
MW449.46 g/mol
LogP2.50
Rot. Bonds6

About methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 6319770) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID6319770
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Namemethyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H23N3O6/c1-14-19(26-11-5-4-6-17(26)25-14)21(28)18-20(27(12-13-32-2)23(30)22(18)29)15-7-9-16(10-8-15)24(31)33-3/h4-11,20,28H,12-13H2,1-3H3/b21-18+
InChIKeyVVHFFNZYRAZCNN-DYTRJAOYSA-N
XLogP2.50
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4E)-5-(4-bromophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6319745
5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5270342
methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 40837849
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6319789
5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5270373
5-(4-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 5270403
5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5270368
[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3932213
(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6319806
5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5270387
methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 74836489
[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 4026752

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 6319770) is methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate is COCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is VVHFFNZYRAZCNN-DYTRJAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-14-19(26-11-5-4-6-17(26)25-14)21(28)18-20(27(12-13-32-2)23(30)22(18)29)15-7-9-16(10-8-15)24(31)33-3/h4-11,20,28H,12-13H2,1-3H3/b21-18+.
What are the key properties of methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 449.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 6319770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).