3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one

C24H35N5O3 — CID 134218671

IUPAC3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one
SMILESCC1(C)CN(C(=O)CCC2CCCCC2)CCC1(O)Cn1cnc(-c2ccn[nH]2)cc1=O
InChIInChI=1S/C24H35N5O3/c1-23(2)15-28(21(30)9-8-18-6-4-3-5-7-18)13-11-24(23,32)16-29-17-25-20(14-22(29)31)19-10-12-26-27-19/h10,12,14,17-18,32H,3-9,11,13,15-16H2,1-2H3,(H,26,27)
InChIKeyQVWOUSYJXNNXHD-UHFFFAOYSA-N
MW441.58 g/mol
LogP2.98
Rot. Bonds6

About 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one

3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one (PubChem CID 134218671) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one
PubChem CID134218671
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Name3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one
SMILESCC1(C)CN(C(=O)CCC2CCCCC2)CCC1(O)Cn1cnc(-c2ccn[nH]2)cc1=O
InChIInChI=1S/C24H35N5O3/c1-23(2)15-28(21(30)9-8-18-6-4-3-5-7-18)13-11-24(23,32)16-29-17-25-20(14-22(29)31)19-10-12-26-27-19/h10,12,14,17-18,32H,3-9,11,13,15-16H2,1-2H3,(H,26,27)
InChIKeyQVWOUSYJXNNXHD-UHFFFAOYSA-N
XLogP2.98
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one with MolForge

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Related Compounds

US11053213, Example 131
CID 134218482
US11053213, Example 133
CID 134218673
US11807646, Example 17
CID 139375389
US11053213, Example 67
CID 134218445
US11053213, Example 132
CID 134218902
US10766903, Example 3
CID 134451122
US10766903, Example 156
CID 134451426
3-[[1-(3-Cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
CID 134218483
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one
CID 134451125
3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one
CID 139346916
3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one
CID 139346927
3-[[1-(3-Cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
CID 139347032

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one (CID 134218671) is 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one is CC1(C)CN(C(=O)CCC2CCCCC2)CCC1(O)Cn1cnc(-c2ccn[nH]2)cc1=O.
What is the InChIKey of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one?
The InChIKey is QVWOUSYJXNNXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-23(2)15-28(21(30)9-8-18-6-4-3-5-7-18)13-11-24(23,32)16-29-17-25-20(14-22(29)31)19-10-12-26-27-19/h10,12,14,17-18,32H,3-9,11,13,15-16H2,1-2H3,(H,26,27).
What are the key properties of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one?
3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one has a molecular weight of 441.58 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one is sourced from PubChem (CID 134218671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).