[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate

C20H17Cl2N3O4 — CID 46658405

IUPAC[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2N3O4/c21-13-9-12(10-23-17(13)22)18(27)29-11-16(26)25-15-6-2-1-5-14(15)24-19(28)20(25)7-3-4-8-20/h1-2,5-6,9-10H,3-4,7-8,11H2,(H,24,28)
InChIKeyHBNOGJSGGCKFIF-UHFFFAOYSA-N
MW434.28 g/mol
LogP3.84
Rot. Bonds3

About [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate

[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 46658405) has the molecular formula C20H17Cl2N3O4 and a molecular weight of 434.28 g/mol. Its IUPAC name is [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID46658405
Molecular FormulaC20H17Cl2N3O4
Molecular Weight434.28 g/mol
Exact Mass433.06
IUPAC Name[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2N3O4/c21-13-9-12(10-23-17(13)22)18(27)29-11-16(26)25-15-6-2-1-5-14(15)24-19(28)20(25)7-3-4-8-20/h1-2,5-6,9-10H,3-4,7-8,11H2,(H,24,28)
InChIKeyHBNOGJSGGCKFIF-UHFFFAOYSA-N
XLogP3.84
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate (CID 46658405) is [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate is O=C(OCC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is HBNOGJSGGCKFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4/c21-13-9-12(10-23-17(13)22)18(27)29-11-16(26)25-15-6-2-1-5-14(15)24-19(28)20(25)7-3-4-8-20/h1-2,5-6,9-10H,3-4,7-8,11H2,(H,24,28).
What are the key properties of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 434.28 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 46658405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).