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

C25H37N5O3 — CID 134218483

IUPAC3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCn1nccc1-c1cc(=O)n(CC2(O)CCN(C(=O)CCC3CCCCC3)CC2(C)C)cn1
InChIInChI=1S/C25H37N5O3/c1-24(2)16-29(22(31)10-9-19-7-5-4-6-8-19)14-12-25(24,33)17-30-18-26-20(15-23(30)32)21-11-13-27-28(21)3/h11,13,15,18-19,33H,4-10,12,14,16-17H2,1-3H3
InChIKeyTXEYLHNFPCANJZ-UHFFFAOYSA-N
MW455.60 g/mol
LogP2.99
Rot. Bonds6

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

3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (PubChem CID 134218483) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
PubChem CID134218483
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCn1nccc1-c1cc(=O)n(CC2(O)CCN(C(=O)CCC3CCCCC3)CC2(C)C)cn1
InChIInChI=1S/C25H37N5O3/c1-24(2)16-29(22(31)10-9-19-7-5-4-6-8-19)14-12-25(24,33)17-30-18-26-20(15-23(30)32)21-11-13-27-28(21)3/h11,13,15,18-19,33H,4-10,12,14,16-17H2,1-3H3
InChIKeyTXEYLHNFPCANJZ-UHFFFAOYSA-N
XLogP2.99
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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-[(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
3-[[1-(3-Cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
CID 139347032
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
3-[(10-Hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
CID 139375461

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (CID 134218483) is 3-[[1-(3-cyclohexylpropanoyl)-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-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one is Cn1nccc1-c1cc(=O)n(CC2(O)CCN(C(=O)CCC3CCCCC3)CC2(C)C)cn1.
What is the InChIKey of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The InChIKey is TXEYLHNFPCANJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-24(2)16-29(22(31)10-9-19-7-5-4-6-8-19)14-12-25(24,33)17-30-18-26-20(15-23(30)32)21-11-13-27-28(21)3/h11,13,15,18-19,33H,4-10,12,14,16-17H2,1-3H3.
What are the key properties of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one has a molecular weight of 455.60 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-methylpyrazol-3-yl)pyrimidin-4-one is sourced from PubChem (CID 134218483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).