6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one

C21H25N5O3 — CID 178072718

IUPAC6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one
SMILESCOc1ccc(Cn2[nH]c(=O)c3ncc(N4CCC5(CC4)CC5)nc32)c(OC)c1
InChIInChI=1S/C21H25N5O3/c1-28-15-4-3-14(16(11-15)29-2)13-26-19-18(20(27)24-26)22-12-17(23-19)25-9-7-21(5-6-21)8-10-25/h3-4,11-12H,5-10,13H2,1-2H3,(H,24,27)
InChIKeyCLBVQRUQWXOGRI-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.57
Rot. Bonds5

About 6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one

6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one (PubChem CID 178072718) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one
PubChem CID178072718
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one
SMILESCOc1ccc(Cn2[nH]c(=O)c3ncc(N4CCC5(CC4)CC5)nc32)c(OC)c1
InChIInChI=1S/C21H25N5O3/c1-28-15-4-3-14(16(11-15)29-2)13-26-19-18(20(27)24-26)22-12-17(23-19)25-9-7-21(5-6-21)8-10-25/h3-4,11-12H,5-10,13H2,1-2H3,(H,24,27)
InChIKeyCLBVQRUQWXOGRI-UHFFFAOYSA-N
XLogP2.57
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one?
The IUPAC name of 6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one (CID 178072718) is 6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one.
What is the SMILES notation for 6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one?
The canonical SMILES for 6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one is COc1ccc(Cn2[nH]c(=O)c3ncc(N4CCC5(CC4)CC5)nc32)c(OC)c1.
What is the InChIKey of 6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one?
The InChIKey is CLBVQRUQWXOGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-28-15-4-3-14(16(11-15)29-2)13-26-19-18(20(27)24-26)22-12-17(23-19)25-9-7-21(5-6-21)8-10-25/h3-4,11-12H,5-10,13H2,1-2H3,(H,24,27).
What are the key properties of 6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one?
6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one has a molecular weight of 395.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one is sourced from PubChem (CID 178072718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).