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

C26H38N4O3 — CID 158315970

IUPAC3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2H-pyrrol-3-yl)pyrimidin-4-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(C3=CC=NC3)cc2=O)C(C)(C)C1
InChIInChI=1S/C26H38N4O3/c1-19(13-20-7-5-4-6-8-20)24(32)29-12-10-26(33,25(2,3)16-29)17-30-18-28-22(14-23(30)31)21-9-11-27-15-21/h9,11,14,18-20,33H,4-8,10,12-13,15-17H2,1-3H3/t19-,26?/m1/s1
InChIKeyGOGMCDXUERYKAG-ICCFGIFFSA-N
MW454.62 g/mol
LogP3.31
Rot. Bonds6

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

3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2H-pyrrol-3-yl)pyrimidin-4-one (PubChem CID 158315970) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2H-pyrrol-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2H-pyrrol-3-yl)pyrimidin-4-one
PubChem CID158315970
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Name3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2H-pyrrol-3-yl)pyrimidin-4-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(C3=CC=NC3)cc2=O)C(C)(C)C1
InChIInChI=1S/C26H38N4O3/c1-19(13-20-7-5-4-6-8-20)24(32)29-12-10-26(33,25(2,3)16-29)17-30-18-28-22(14-23(30)31)21-9-11-27-15-21/h9,11,14,18-20,33H,4-8,10,12-13,15-17H2,1-3H3/t19-,26?/m1/s1
InChIKeyGOGMCDXUERYKAG-ICCFGIFFSA-N
XLogP3.31
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
CID 134218547
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
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
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
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]-5-(4-hydroxypiperidine-1-carbonyl)-4-phenylpyridin-2-one
CID 139346973
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
(4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one
CID 139369775
3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-thiophen-3-ylpyrimidin-4-one
CID 145450475

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-(2H-pyrrol-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-(2H-pyrrol-3-yl)pyrimidin-4-one (CID 158315970) is 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2H-pyrrol-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-(2H-pyrrol-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-(2H-pyrrol-3-yl)pyrimidin-4-one is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(C3=CC=NC3)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-(2H-pyrrol-3-yl)pyrimidin-4-one?
The InChIKey is GOGMCDXUERYKAG-ICCFGIFFSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-19(13-20-7-5-4-6-8-20)24(32)29-12-10-26(33,25(2,3)16-29)17-30-18-28-22(14-23(30)31)21-9-11-27-15-21/h9,11,14,18-20,33H,4-8,10,12-13,15-17H2,1-3H3/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-(2H-pyrrol-3-yl)pyrimidin-4-one?
3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2H-pyrrol-3-yl)pyrimidin-4-one has a molecular weight of 454.62 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2H-pyrrol-3-yl)pyrimidin-4-one is sourced from PubChem (CID 158315970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).