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

C26H39N5O3 — CID 134218482

IUPAC3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
SMILESC[C@H](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/t19-,26?/m1/s1
InChIKeyBNOOTJXBDIXPRC-ICCFGIFFSA-N
MW469.63 g/mol
LogP3.24
Rot. Bonds6

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

3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (PubChem CID 134218482) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-[[1-[(2R)-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-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
PubChem CID134218482
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
SMILESC[C@H](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/t19-,26?/m1/s1
InChIKeyBNOOTJXBDIXPRC-ICCFGIFFSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2R)-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-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (CID 134218482) is 3-[[1-[(2R)-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-[(2R)-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-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccnn3C)cc2=O)C(C)(C)C1.
What is the InChIKey of 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The InChIKey is BNOOTJXBDIXPRC-ICCFGIFFSA-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/t19-,26?/m1/s1.
What are the key properties of 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
3-[[1-[(2R)-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-[(2R)-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 134218482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).