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

C25H21N3O5 — CID 73335988

IUPACmethyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCc2ccncc2)cc1
InChIInChI=1S/C25H21N3O5/c1-33-25(32)19-4-2-17(3-5-19)21-20(22(29)18-8-13-27-14-9-18)23(30)24(31)28(21)15-10-16-6-11-26-12-7-16/h2-9,11-14,21,29H,10,15H2,1H3/b22-20+
InChIKeyYMXLWZHFVXSNBH-LSDHQDQOSA-N
MW443.46 g/mol
LogP2.93
Rot. Bonds6

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

methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate (PubChem CID 73335988) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate
PubChem CID73335988
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Namemethyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCc2ccncc2)cc1
InChIInChI=1S/C25H21N3O5/c1-33-25(32)19-4-2-17(3-5-19)21-20(22(29)18-8-13-27-14-9-18)23(30)24(31)28(21)15-10-16-6-11-26-12-7-16/h2-9,11-14,21,29H,10,15H2,1H3/b22-20+
InChIKeyYMXLWZHFVXSNBH-LSDHQDQOSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate (CID 73335988) is methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCc2ccncc2)cc1.
What is the InChIKey of methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate?
The InChIKey is YMXLWZHFVXSNBH-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-33-25(32)19-4-2-17(3-5-19)21-20(22(29)18-8-13-27-14-9-18)23(30)24(31)28(21)15-10-16-6-11-26-12-7-16/h2-9,11-14,21,29H,10,15H2,1H3/b22-20+.
What are the key properties of methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-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-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate is sourced from PubChem (CID 73335988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).