methyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C27H22N4O5 — CID 73336088

IUPACmethyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCn2cnc3ccccc32)cc1
InChIInChI=1S/C27H22N4O5/c1-36-27(35)19-8-6-17(7-9-19)23-22(24(32)18-10-12-28-13-11-18)25(33)26(34)31(23)15-14-30-16-29-20-4-2-3-5-21(20)30/h2-13,16,23,32H,14-15H2,1H3/b24-22+
InChIKeyZPMYGNJFQRHMAU-ZNTNEXAZSA-N
MW482.50 g/mol
LogP3.34
Rot. Bonds6

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

methyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 73336088) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is methyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID73336088
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC Namemethyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCn2cnc3ccccc32)cc1
InChIInChI=1S/C27H22N4O5/c1-36-27(35)19-8-6-17(7-9-19)23-22(24(32)18-10-12-28-13-11-18)25(33)26(34)31(23)15-14-30-16-29-20-4-2-3-5-21(20)30/h2-13,16,23,32H,14-15H2,1H3/b24-22+
InChIKeyZPMYGNJFQRHMAU-ZNTNEXAZSA-N
XLogP3.34
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 73336088) is methyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCn2cnc3ccccc32)cc1.
What is the InChIKey of methyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is ZPMYGNJFQRHMAU-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H22N4O5/c1-36-27(35)19-8-6-17(7-9-19)23-22(24(32)18-10-12-28-13-11-18)25(33)26(34)31(23)15-14-30-16-29-20-4-2-3-5-21(20)30/h2-13,16,23,32H,14-15H2,1H3/b24-22+.
What are the key properties of methyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 482.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-1-[2-(benzimidazol-1-yl)ethyl]-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 73336088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).