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

C25H37N5O3 — CID 139346916

IUPAC3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one
SMILESCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3cn[nH]c3)cc2=O)C(C)(C)C1
InChIInChI=1S/C25H37N5O3/c1-18(11-19-7-5-4-6-8-19)23(32)29-10-9-25(33,24(2,3)15-29)16-30-17-26-21(12-22(30)31)20-13-27-28-14-20/h12-14,17-19,33H,4-11,15-16H2,1-3H3,(H,27,28)
InChIKeyGWJQUMPHGRAXLI-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.23
Rot. Bonds6

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

3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one (PubChem CID 139346916) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one
PubChem CID139346916
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one
SMILESCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3cn[nH]c3)cc2=O)C(C)(C)C1
InChIInChI=1S/C25H37N5O3/c1-18(11-19-7-5-4-6-8-19)23(32)29-10-9-25(33,24(2,3)15-29)16-30-17-26-21(12-22(30)31)20-13-27-28-14-20/h12-14,17-19,33H,4-11,15-16H2,1-3H3,(H,27,28)
InChIKeyGWJQUMPHGRAXLI-UHFFFAOYSA-N
XLogP3.23
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one (CID 139346916) is 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one is CC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3cn[nH]c3)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-(1H-pyrazol-4-yl)pyrimidin-4-one?
The InChIKey is GWJQUMPHGRAXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-18(11-19-7-5-4-6-8-19)23(32)29-10-9-25(33,24(2,3)15-29)16-30-17-26-21(12-22(30)31)20-13-27-28-14-20/h12-14,17-19,33H,4-11,15-16H2,1-3H3,(H,27,28).
What are the key properties of 3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one?
3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one has a molecular weight of 455.60 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(1H-pyrazol-4-yl)pyrimidin-4-one is sourced from PubChem (CID 139346916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).