3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one

C25H35N3O3S — CID 145450475

IUPAC3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one
SMILESCC1(C)CN(C(=O)CCC2CCCCC2)CCC1(O)Cn1cnc(-c2ccsc2)cc1=O
InChIInChI=1S/C25H35N3O3S/c1-24(2)16-27(22(29)9-8-19-6-4-3-5-7-19)12-11-25(24,31)17-28-18-26-21(14-23(28)30)20-10-13-32-15-20/h10,13-15,18-19,31H,3-9,11-12,16-17H2,1-2H3
InChIKeyIKCYVIZNUQUKPJ-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.32
Rot. Bonds6

About 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one

3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one (PubChem CID 145450475) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one
PubChem CID145450475
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one
SMILESCC1(C)CN(C(=O)CCC2CCCCC2)CCC1(O)Cn1cnc(-c2ccsc2)cc1=O
InChIInChI=1S/C25H35N3O3S/c1-24(2)16-27(22(29)9-8-19-6-4-3-5-7-19)12-11-25(24,31)17-28-18-26-21(14-23(28)30)20-10-13-32-15-20/h10,13-15,18-19,31H,3-9,11-12,16-17H2,1-2H3
InChIKeyIKCYVIZNUQUKPJ-UHFFFAOYSA-N
XLogP4.32
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one (CID 145450475) is 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one is CC1(C)CN(C(=O)CCC2CCCCC2)CCC1(O)Cn1cnc(-c2ccsc2)cc1=O.
What is the InChIKey of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one?
The InChIKey is IKCYVIZNUQUKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-24(2)16-27(22(29)9-8-19-6-4-3-5-7-19)12-11-25(24,31)17-28-18-26-21(14-23(28)30)20-10-13-32-15-20/h10,13-15,18-19,31H,3-9,11-12,16-17H2,1-2H3.
What are the key properties of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one?
3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one has a molecular weight of 457.64 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 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-thiophen-3-ylpyrimidin-4-one is sourced from PubChem (CID 145450475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).