[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid

C28H41N3O7Si — CID 174050252

IUPAC[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid
SMILESC[Si](C)(C)CCOCN1C(=O)CCC(N2Cc3cc(CN(C(=O)O)[C@H]4CCCC[C@H]4CO)ccc3C2=O)C1=O
InChIInChI=1S/C28H41N3O7Si/c1-39(2,3)13-12-38-18-31-25(33)11-10-24(27(31)35)29-16-21-14-19(8-9-22(21)26(29)34)15-30(28(36)37)23-7-5-4-6-20(23)17-32/h8-9,14,20,23-24,32H,4-7,10-13,15-18H2,1-3H3,(H,36,37)/t20-,23-,24?/m0/s1
InChIKeyXJCQFVGJEJXQCA-AEPCKBASSA-N
MW559.74 g/mol
LogP3.50
Rot. Bonds10

About [2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid

[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid (PubChem CID 174050252) has the molecular formula C28H41N3O7Si and a molecular weight of 559.74 g/mol. Its IUPAC name is [2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid
PubChem CID174050252
Molecular FormulaC28H41N3O7Si
Molecular Weight559.74 g/mol
Exact Mass559.27
IUPAC Name[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid
SMILESC[Si](C)(C)CCOCN1C(=O)CCC(N2Cc3cc(CN(C(=O)O)[C@H]4CCCC[C@H]4CO)ccc3C2=O)C1=O
InChIInChI=1S/C28H41N3O7Si/c1-39(2,3)13-12-38-18-31-25(33)11-10-24(27(31)35)29-16-21-14-19(8-9-22(21)26(29)34)15-30(28(36)37)23-7-5-4-6-20(23)17-32/h8-9,14,20,23-24,32H,4-7,10-13,15-18H2,1-3H3,(H,36,37)/t20-,23-,24?/m0/s1
InChIKeyXJCQFVGJEJXQCA-AEPCKBASSA-N
XLogP3.50
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.74
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-oxo-6-[[(1R,2S)-2-(1-phenylethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 174057932
3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 168960538
3-[6-[(3R,4S)-4-methyloxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 153312981
tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate
CID 166154226
tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate
CID 153313010
tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]piperidine-1-carboxylate
CID 166154254
tert-butyl (2R,3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-methylpiperidine-1-carboxylate
CID 166154183
tert-butyl (3R,4R)-3-[[2-[(3R)-2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-4-methylpiperidine-1-carboxylate
CID 175844431
benzyl 4-[[1-[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate
CID 178161357
tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate
CID 169068120
tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166154091
tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 153312965

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid?
The IUPAC name of [2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid (CID 174050252) is [2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid?
The canonical SMILES for [2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid is C[Si](C)(C)CCOCN1C(=O)CCC(N2Cc3cc(CN(C(=O)O)[C@H]4CCCC[C@H]4CO)ccc3C2=O)C1=O.
What is the InChIKey of [2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid?
The InChIKey is XJCQFVGJEJXQCA-AEPCKBASSA-N. The full InChI is InChI=1S/C28H41N3O7Si/c1-39(2,3)13-12-38-18-31-25(33)11-10-24(27(31)35)29-16-21-14-19(8-9-22(21)26(29)34)15-30(28(36)37)23-7-5-4-6-20(23)17-32/h8-9,14,20,23-24,32H,4-7,10-13,15-18H2,1-3H3,(H,36,37)/t20-,23-,24?/m0/s1.
What are the key properties of [2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid?
[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid has a molecular weight of 559.74 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 174050252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).