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

C26H38N2O3 — CID 139370153

IUPAC2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2Cc3ccccc3C2=O)C(C)(C)C1
InChIInChI=1S/C26H38N2O3/c1-19(15-20-9-5-4-6-10-20)23(29)27-14-13-26(31,25(2,3)17-27)18-28-16-21-11-7-8-12-22(21)24(28)30/h7-8,11-12,19-20,31H,4-6,9-10,13-18H2,1-3H3/t19-,26?/m1/s1
InChIKeyJQJPPFRXIGVKPU-ICCFGIFFSA-N
MW426.60 g/mol
LogP4.24
Rot. Bonds5

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

2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 139370153) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID139370153
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2Cc3ccccc3C2=O)C(C)(C)C1
InChIInChI=1S/C26H38N2O3/c1-19(15-20-9-5-4-6-10-20)23(29)27-14-13-26(31,25(2,3)17-27)18-28-16-21-11-7-8-12-22(21)24(28)30/h7-8,11-12,19-20,31H,4-6,9-10,13-18H2,1-3H3/t19-,26?/m1/s1
InChIKeyJQJPPFRXIGVKPU-ICCFGIFFSA-N
XLogP4.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one (CID 139370153) is 2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2Cc3ccccc3C2=O)C(C)(C)C1.
What is the InChIKey of 2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is JQJPPFRXIGVKPU-ICCFGIFFSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-19(15-20-9-5-4-6-10-20)23(29)27-14-13-26(31,25(2,3)17-27)18-28-16-21-11-7-8-12-22(21)24(28)30/h7-8,11-12,19-20,31H,4-6,9-10,13-18H2,1-3H3/t19-,26?/m1/s1.
What are the key properties of 2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one?
2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 426.60 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 139370153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).