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

C29H44N2O3 — CID 139375774

IUPAC4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CC(Cc3ccccc3)CC2=O)C(C)(C)C1
InChIInChI=1S/C29H44N2O3/c1-22(16-23-10-6-4-7-11-23)27(33)30-15-14-29(34,28(2,3)20-30)21-31-19-25(18-26(31)32)17-24-12-8-5-9-13-24/h5,8-9,12-13,22-23,25,34H,4,6-7,10-11,14-21H2,1-3H3/t22-,25?,29?/m1/s1
InChIKeyPOVOMGPPXFEJJB-URZATXOXSA-N
MW468.68 g/mol
LogP4.67
Rot. Bonds7

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

4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 139375774) has the molecular formula C29H44N2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is 4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID139375774
Molecular FormulaC29H44N2O3
Molecular Weight468.68 g/mol
Exact Mass468.34
IUPAC Name4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CC(Cc3ccccc3)CC2=O)C(C)(C)C1
InChIInChI=1S/C29H44N2O3/c1-22(16-23-10-6-4-7-11-23)27(33)30-15-14-29(34,28(2,3)20-30)21-31-19-25(18-26(31)32)17-24-12-8-5-9-13-24/h5,8-9,12-13,22-23,25,34H,4,6-7,10-11,14-21H2,1-3H3/t22-,25?,29?/m1/s1
InChIKeyPOVOMGPPXFEJJB-URZATXOXSA-N
XLogP4.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.68
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Doxapram
CID 3156
Dextromoramide
CID 92943
Doxapram Hydrochloride
CID 64648
1-((3R)-3-Methyl-4-(4-morpholinyl)-1-oxo-2,2-diphenylbutyl)pyrrolidine
CID 10453145
Racemoramide
CID 9648
Dopram
CID 64647
Desmethylmoramide
CID 206005
Rac-8-(1-isopropyl-cyclohexyl)-4-phenyl-2,8-diaza-spiro[4.5]decan-1-one
CID 11337188
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl)methanone
CID 46885816
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-hydroxy-4-isopropyl-3,5-dimethylpiperidin-1-yl)methanone
CID 46885817
1-[3-(2,6-Dimethyl-piperidin-1-yl)-propyl]-3,3-diphenyl-pyrrolidine-2,5-dione
CID 10319059
(S)-doxapram
CID 28248394

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one (CID 139375774) is 4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CC(Cc3ccccc3)CC2=O)C(C)(C)C1.
What is the InChIKey of 4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is POVOMGPPXFEJJB-URZATXOXSA-N. The full InChI is InChI=1S/C29H44N2O3/c1-22(16-23-10-6-4-7-11-23)27(33)30-15-14-29(34,28(2,3)20-30)21-31-19-25(18-26(31)32)17-24-12-8-5-9-13-24/h5,8-9,12-13,22-23,25,34H,4,6-7,10-11,14-21H2,1-3H3/t22-,25?,29?/m1/s1.
What are the key properties of 4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one?
4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 468.68 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139375774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).