2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one

C18H27N5O2S — CID 139375388

IUPAC2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(CC3(O)CCN(C)CC34CCCC4)n(C)c2n1
InChIInChI=1S/C18H27N5O2S/c1-21-9-8-18(25,17(11-21)6-4-5-7-17)12-23-15(24)13-10-19-16(26-3)20-14(13)22(23)2/h10,25H,4-9,11-12H2,1-3H3
InChIKeyAEXLOXGRCXCFEE-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.48
Rot. Bonds3

About 2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one

2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139375388) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139375388
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(CC3(O)CCN(C)CC34CCCC4)n(C)c2n1
InChIInChI=1S/C18H27N5O2S/c1-21-9-8-18(25,17(11-21)6-4-5-7-17)12-23-15(24)13-10-19-16(26-3)20-14(13)22(23)2/h10,25H,4-9,11-12H2,1-3H3
InChIKeyAEXLOXGRCXCFEE-UHFFFAOYSA-N
XLogP1.48
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (CID 139375388) is 2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one is CSc1ncc2c(=O)n(CC3(O)CCN(C)CC34CCCC4)n(C)c2n1.
What is the InChIKey of 2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is AEXLOXGRCXCFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-21-9-8-18(25,17(11-21)6-4-5-7-17)12-23-15(24)13-10-19-16(26-3)20-14(13)22(23)2/h10,25H,4-9,11-12H2,1-3H3.
What are the key properties of 2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 377.51 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139375388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).