[tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate

C23H31N3O5 — CID 175565696

IUPAC[tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate
SMILESCCCCCC(=O)ON(c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(C)(C)C
InChIInChI=1S/C23H31N3O5/c1-5-6-7-11-20(28)31-26(23(2,3)4)17-10-8-9-15-16(17)14-25(22(15)30)18-12-13-19(27)24-21(18)29/h8-10,18H,5-7,11-14H2,1-4H3,(H,24,27,29)
InChIKeyRUGDIJQLUBGCMD-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.09
Rot. Bonds7

About [tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate

[tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate (PubChem CID 175565696) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is [tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate.

Molecular Properties

Compound Name[tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate
PubChem CID175565696
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name[tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate
SMILESCCCCCC(=O)ON(c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(C)(C)C
InChIInChI=1S/C23H31N3O5/c1-5-6-7-11-20(28)31-26(23(2,3)4)17-10-8-9-15-16(17)14-25(22(15)30)18-12-13-19(27)24-21(18)29/h8-10,18H,5-7,11-14H2,1-4H3,(H,24,27,29)
InChIKeyRUGDIJQLUBGCMD-UHFFFAOYSA-N
XLogP3.09
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate
CID 170701960
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
N'-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-hydroxyoctanediamide
CID 171591892
tert-butyl 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoate
CID 171481123
tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate
CID 171481158
3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175995384
icosyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 73294184
N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide
CID 170702070
3-(7-decoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-ethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-heptoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-nonoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-octoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(3-oxo-7-undecoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 159605896
3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 141341745
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate
CID 170701880
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate?
The IUPAC name of [tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate (CID 175565696) is [tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate.
What is the SMILES notation for [tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate?
The canonical SMILES for [tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate is CCCCCC(=O)ON(c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(C)(C)C.
What is the InChIKey of [tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate?
The InChIKey is RUGDIJQLUBGCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-5-6-7-11-20(28)31-26(23(2,3)4)17-10-8-9-15-16(17)14-25(22(15)30)18-12-13-19(27)24-21(18)29/h8-10,18H,5-7,11-14H2,1-4H3,(H,24,27,29).
What are the key properties of [tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate?
[tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate has a molecular weight of 429.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate is sourced from PubChem (CID 175565696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).