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

C28H39N3O3 — CID 134218547

IUPAC3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C(C)(C)C1
InChIInChI=1S/C28H39N3O3/c1-21(16-22-10-6-4-7-11-22)26(33)30-15-14-28(34,27(2,3)18-30)19-31-20-29-24(17-25(31)32)23-12-8-5-9-13-23/h5,8-9,12-13,17,20-22,34H,4,6-7,10-11,14-16,18-19H2,1-3H3/t21-,28?/m1/s1
InChIKeyQOOKMHTXFVMKRS-IHKRANBOSA-N
MW465.64 g/mol
LogP4.51
Rot. Bonds6

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

3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 134218547) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID134218547
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C(C)(C)C1
InChIInChI=1S/C28H39N3O3/c1-21(16-22-10-6-4-7-11-22)26(33)30-15-14-28(34,27(2,3)18-30)19-31-20-29-24(17-25(31)32)23-12-8-5-9-13-23/h5,8-9,12-13,17,20-22,34H,4,6-7,10-11,14-16,18-19H2,1-3H3/t21-,28?/m1/s1
InChIKeyQOOKMHTXFVMKRS-IHKRANBOSA-N
XLogP4.51
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one with MolForge

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Related Compounds

3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
CID 134209726
3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
CID 139346906
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-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2H-pyrrol-3-yl)pyrimidin-4-one
CID 158315970
1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(4-hydroxypiperidine-1-carbonyl)-4-phenylpyridin-2-one
CID 139346973
1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid
CID 134211869
1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one
CID 139347138
1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-cyclopropyl-N,N-dimethyl-6-oxopyridine-3-carboxamide
CID 134218584
1-[[(4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-cyclopropyl-N,N-dimethyl-6-oxopyridine-3-carboxamide
CID 139346949
(4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one
CID 139369775
tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate
CID 139347336
1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyrazin-2-one
CID 153332374

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-phenylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one (CID 134218547) is 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)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-phenylpyrimidin-4-one?
The InChIKey is QOOKMHTXFVMKRS-IHKRANBOSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-21(16-22-10-6-4-7-11-22)26(33)30-15-14-28(34,27(2,3)18-30)19-31-20-29-24(17-25(31)32)23-12-8-5-9-13-23/h5,8-9,12-13,17,20-22,34H,4,6-7,10-11,14-16,18-19H2,1-3H3/t21-,28?/m1/s1.
What are the key properties of 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 465.64 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylpyrimidin-4-one is sourced from PubChem (CID 134218547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).