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

C26H39N5O3 — CID 139370462

IUPAC2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2c(=O)c3cncnc3n2C)C2(CCCC2)C1
InChIInChI=1S/C26H39N5O3/c1-19(14-20-8-4-3-5-9-20)23(32)30-13-12-26(34,25(16-30)10-6-7-11-25)17-31-24(33)21-15-27-18-28-22(21)29(31)2/h15,18-20,34H,3-14,16-17H2,1-2H3
InChIKeyYZLRTJNYFXFXLZ-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.26
Rot. Bonds5

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

2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139370462) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139370462
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2c(=O)c3cncnc3n2C)C2(CCCC2)C1
InChIInChI=1S/C26H39N5O3/c1-19(14-20-8-4-3-5-9-20)23(32)30-13-12-26(34,25(16-30)10-6-7-11-25)17-31-24(33)21-15-27-18-28-22(21)29(31)2/h15,18-20,34H,3-14,16-17H2,1-2H3
InChIKeyYZLRTJNYFXFXLZ-UHFFFAOYSA-N
XLogP3.26
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one (CID 139370462) is 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one is CC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2c(=O)c3cncnc3n2C)C2(CCCC2)C1.
What is the InChIKey of 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is YZLRTJNYFXFXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-19(14-20-8-4-3-5-9-20)23(32)30-13-12-26(34,25(16-30)10-6-7-11-25)17-31-24(33)21-15-27-18-28-22(21)29(31)2/h15,18-20,34H,3-14,16-17H2,1-2H3.
What are the key properties of 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one?
2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 469.63 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139370462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).