methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate

C25H21N3O5 — CID 131743109

IUPACmethyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCc2cccnc2)cc1
InChIInChI=1S/C25H21N3O5/c1-33-25(32)19-6-4-17(5-7-19)21-20(22(29)18-8-12-26-13-9-18)23(30)24(31)28(21)14-10-16-3-2-11-27-15-16/h2-9,11-13,15,21,29H,10,14H2,1H3
InChIKeyXGFYYWNPBWBGLD-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.93
Rot. Bonds6

About methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate

methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate (PubChem CID 131743109) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate
PubChem CID131743109
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Namemethyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCc2cccnc2)cc1
InChIInChI=1S/C25H21N3O5/c1-33-25(32)19-6-4-17(5-7-19)21-20(22(29)18-8-12-26-13-9-18)23(30)24(31)28(21)14-10-16-3-2-11-27-15-16/h2-9,11-13,15,21,29H,10,14H2,1H3
InChIKeyXGFYYWNPBWBGLD-UHFFFAOYSA-N
XLogP2.93
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate
CID 3252355
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3404007
5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 5162166
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6262650
(4Z)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6050720
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6199482
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108599221
methyl 4-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1153380
methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate
CID 6157589
4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2910077
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1324351
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6288550

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate (CID 131743109) is methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCc2cccnc2)cc1.
What is the InChIKey of methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate?
The InChIKey is XGFYYWNPBWBGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-33-25(32)19-6-4-17(5-7-19)21-20(22(29)18-8-12-26-13-9-18)23(30)24(31)28(21)14-10-16-3-2-11-27-15-16/h2-9,11-13,15,21,29H,10,14H2,1H3.
What are the key properties of methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate?
methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate has a molecular weight of 443.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate is sourced from PubChem (CID 131743109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).