3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one

C26H39N5O3 — CID 139347032

IUPAC3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccnn3C)cc2=O)C(C)(C)C1
InChIInChI=1S/C26H39N5O3/c1-19(14-20-8-6-5-7-9-20)24(33)30-13-11-26(34,25(2,3)16-30)17-31-18-27-21(15-23(31)32)22-10-12-28-29(22)4/h10,12,15,18-20,34H,5-9,11,13-14,16-17H2,1-4H3
InChIKeyBNOOTJXBDIXPRC-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.24
Rot. Bonds6

About 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one

3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (PubChem CID 139347032) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
PubChem CID139347032
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccnn3C)cc2=O)C(C)(C)C1
InChIInChI=1S/C26H39N5O3/c1-19(14-20-8-6-5-7-9-20)24(33)30-13-11-26(34,25(2,3)16-30)17-31-18-27-21(15-23(31)32)22-10-12-28-29(22)4/h10,12,15,18-20,34H,5-9,11,13-14,16-17H2,1-4H3
InChIKeyBNOOTJXBDIXPRC-UHFFFAOYSA-N
XLogP3.24
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one with MolForge

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Related Compounds

US11053213, Example 131
CID 134218482
US11053213, Example 133
CID 134218673
US10766903, Example 54
CID 134451345
US11053213, Example 112
CID 134218570
3-[[1-(3-Cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
CID 134218483
6-(1,5-Dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 134218571
3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one
CID 134218671
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one
CID 134451187
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one
CID 134451554
3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one
CID 139346927
6-(1,5-Dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 139346974
Bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
CID 139347339

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (CID 139347032) is 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one is CC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccnn3C)cc2=O)C(C)(C)C1.
What is the InChIKey of 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The InChIKey is BNOOTJXBDIXPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-19(14-20-8-6-5-7-9-20)24(33)30-13-11-26(34,25(2,3)16-30)17-31-18-27-21(15-23(31)32)22-10-12-28-29(22)4/h10,12,15,18-20,34H,5-9,11,13-14,16-17H2,1-4H3.
What are the key properties of 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one has a molecular weight of 469.63 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one is sourced from PubChem (CID 139347032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).