[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate

C22H22N6O5 — CID 55495842

IUPAC[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESCn1ncc2c(=O)n(CC(=O)OCC(=O)N3c4ccccc4NC(=O)C34CCCC4)cnc21
InChIInChI=1S/C22H22N6O5/c1-26-19-14(10-24-26)20(31)27(13-23-19)11-18(30)33-12-17(29)28-16-7-3-2-6-15(16)25-21(32)22(28)8-4-5-9-22/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3,(H,25,32)
InChIKeyQJGWTJYQWRYCMF-UHFFFAOYSA-N
MW450.46 g/mol
LogP0.97
Rot. Bonds4

About [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate

[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate (PubChem CID 55495842) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
PubChem CID55495842
Molecular FormulaC22H22N6O5
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESCn1ncc2c(=O)n(CC(=O)OCC(=O)N3c4ccccc4NC(=O)C34CCCC4)cnc21
InChIInChI=1S/C22H22N6O5/c1-26-19-14(10-24-26)20(31)27(13-23-19)11-18(30)33-12-17(29)28-16-7-3-2-6-15(16)25-21(32)22(28)8-4-5-9-22/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3,(H,25,32)
InChIKeyQJGWTJYQWRYCMF-UHFFFAOYSA-N
XLogP0.97
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 55459032
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 3-(4-methylphenoxy)propanoate
CID 55458460
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(4-propanoylphenoxy)acetate
CID 55458531
1-O-methyl 2-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] benzene-1,2-dicarboxylate
CID 56505639
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 46658405
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 55458377
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495549
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 3,4-dichlorobenzoate
CID 55458590
5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 27559360
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 55458696
5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17447658
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
CID 42031369

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The IUPAC name of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate (CID 55495842) is [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate.
What is the SMILES notation for [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The canonical SMILES for [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate is Cn1ncc2c(=O)n(CC(=O)OCC(=O)N3c4ccccc4NC(=O)C34CCCC4)cnc21.
What is the InChIKey of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The InChIKey is QJGWTJYQWRYCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5/c1-26-19-14(10-24-26)20(31)27(13-23-19)11-18(30)33-12-17(29)28-16-7-3-2-6-15(16)25-21(32)22(28)8-4-5-9-22/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3,(H,25,32).
What are the key properties of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate has a molecular weight of 450.46 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate is sourced from PubChem (CID 55495842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).