1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C24H28N4O3S — CID 59540745

IUPAC1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCC5(CCS(=O)(=O)C5)C4)c3)nc12
InChIInChI=1S/C24H28N4O3S/c1-23(2,3)21(29)18-12-25-22-20(18)27-19(13-26-22)16-5-4-6-17(11-16)28-9-7-24(14-28)8-10-32(30,31)15-24/h4-6,11-13H,7-10,14-15H2,1-3H3,(H,25,26)
InChIKeyRRGXCVNQPVXUQY-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.87
Rot. Bonds3

About 1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540745) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540745
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCC5(CCS(=O)(=O)C5)C4)c3)nc12
InChIInChI=1S/C24H28N4O3S/c1-23(2,3)21(29)18-12-25-22-20(18)27-19(13-26-22)16-5-4-6-17(11-16)28-9-7-24(14-28)8-10-32(30,31)15-24/h4-6,11-13H,7-10,14-15H2,1-3H3,(H,25,26)
InChIKeyRRGXCVNQPVXUQY-UHFFFAOYSA-N
XLogP3.87
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540745) is 1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCC5(CCS(=O)(=O)C5)C4)c3)nc12.
What is the InChIKey of 1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is RRGXCVNQPVXUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-23(2,3)21(29)18-12-25-22-20(18)27-19(13-26-22)16-5-4-6-17(11-16)28-9-7-24(14-28)8-10-32(30,31)15-24/h4-6,11-13H,7-10,14-15H2,1-3H3,(H,25,26).
What are the key properties of 1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 452.58 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).