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

C24H19N3O5 — CID 3252355

IUPACmethyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C24H19N3O5/c1-32-24(31)18-6-4-16(5-7-18)20-19(21(28)17-8-11-25-12-9-17)22(29)23(30)27(20)14-15-3-2-10-26-13-15/h2-13,20,28H,14H2,1H3
InChIKeyXUFWTZCAASDJGO-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.89
Rot. Bonds5

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

methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate (PubChem CID 3252355) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate
PubChem CID3252355
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Namemethyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C24H19N3O5/c1-32-24(31)18-6-4-16(5-7-18)20-19(21(28)17-8-11-25-12-9-17)22(29)23(30)27(20)14-15-3-2-10-26-13-15/h2-13,20,28H,14H2,1H3
InChIKeyXUFWTZCAASDJGO-UHFFFAOYSA-N
XLogP2.89
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.89
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-(2-pyridin-3-ylethyl)pyrrolidin-2-yl]benzoate
CID 131743109
(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
4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2910077
methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate
CID 6157589
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6288550
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1324351
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 22331152
(4E,5S)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98287168
4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 2913437
4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2879305
(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5438747

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate (CID 3252355) is methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2Cc2cccnc2)cc1.
What is the InChIKey of methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate?
The InChIKey is XUFWTZCAASDJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-32-24(31)18-6-4-16(5-7-18)20-19(21(28)17-8-11-25-12-9-17)22(29)23(30)27(20)14-15-3-2-10-26-13-15/h2-13,20,28H,14H2,1H3.
What are the key properties of methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate?
methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate has a molecular weight of 429.43 g/mol, XLogP of 2.89, 5 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-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate is sourced from PubChem (CID 3252355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).