1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C26H30F3N5O3 — CID 139375831

About 1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 139375831) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 139375831
• Molecular Formula: C26H30F3N5O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.23
• IUPAC Name: 1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C(CCC(F)(F)F)N1CCC(O)(Cn2cnc3c(cnn3Cc3ccccc3)c2=O)C2(CCCC2)C1
• InChI: InChI=1S/C26H30F3N5O3/c27-26(28,29)11-8-21(35)32-13-12-25(37,24(16-32)9-4-5-10-24)17-33-18-30-22-20(23(33)36)14-31-34(22)15-19-6-2-1-3-7-19/h1-3,6-7,14,18,37H,4-5,8-13,15-17H2
• InChIKey: QWMZDSNOUXDPPB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 93.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 139375831) is 1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(CCC(F)(F)F)N1CCC(O)(Cn2cnc3c(cnn3Cc3ccccc3)c2=O)C2(CCCC2)C1.

What is the InChIKey of 1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is QWMZDSNOUXDPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c27-26(28,29)11-8-21(35)32-13-12-25(37,24(16-32)9-4-5-10-24)17-33-18-30-22-20(23(33)36)14-31-34(22)15-19-6-2-1-3-7-19/h1-3,6-7,14,18,37H,4-5,8-13,15-17H2.

What are the key properties of 1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 517.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 139375831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).