5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C31H41N5O3 — CID 139370451

About 5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 139370451) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 139370451
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: 5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
• SMILES: C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccccc3)c2=O)C2(CCCC2)C1
• InChI: InChI=1S/C31H41N5O3/c1-23(18-24-10-4-2-5-11-24)28(37)34-17-16-31(39,30(20-34)14-8-9-15-30)21-35-22-32-27-26(29(35)38)19-33-36(27)25-12-6-3-7-13-25/h3,6-7,12-13,19,22-24,39H,2,4-5,8-11,14-18,20-21H2,1H3/t23-,31?/m1/s1
• InChIKey: XPTDNDFFPAJFIO-WNEYBHKTSA-N
• XLogP: 4.71
• TPSA: 93.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 139370451) is 5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccccc3)c2=O)C2(CCCC2)C1.

What is the InChIKey of 5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is XPTDNDFFPAJFIO-WNEYBHKTSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-23(18-24-10-4-2-5-11-24)28(37)34-17-16-31(39,30(20-34)14-8-9-15-30)21-35-22-32-27-26(29(35)38)19-33-36(27)25-12-6-3-7-13-25/h3,6-7,12-13,19,22-24,39H,2,4-5,8-11,14-18,20-21H2,1H3/t23-,31?/m1/s1.

What are the key properties of 5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?

5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 531.70 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 139370451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).