tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate

C23H31N3O5 — CID 176938730

IUPACtert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H31N3O5/c1-23(2,3)31-22(30)24-12-6-4-5-7-15-8-9-17-16(13-15)14-26(21(17)29)18-10-11-19(27)25-20(18)28/h8-9,13,18H,4-7,10-12,14H2,1-3H3,(H,24,30)(H,25,27,28)
InChIKeyVDQKDEKAXHPQMT-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.69
Rot. Bonds7

About tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate

tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate (PubChem CID 176938730) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate
PubChem CID176938730
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nametert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H31N3O5/c1-23(2,3)31-22(30)24-12-6-4-5-7-15-8-9-17-16(13-15)14-26(21(17)29)18-10-11-19(27)25-20(18)28/h8-9,13,18H,4-7,10-12,14H2,1-3H3,(H,24,30)(H,25,27,28)
InChIKeyVDQKDEKAXHPQMT-UHFFFAOYSA-N
XLogP2.69
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate
CID 175891825
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]carbamate
CID 134580304
tert-butyl N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138694063
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171765933
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]-N-methylpiperazine-1-carboxamide
CID 176977757
3-[3-oxo-6-[8-(3-tricyclo[3.3.1.03,7]nonanylamino)octyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167279962
tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate
CID 170177193
benzyl N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentyl]carbamate
CID 156512176
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 156792030
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate (CID 176938730) is tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate?
The InChIKey is VDQKDEKAXHPQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-23(2,3)31-22(30)24-12-6-4-5-7-15-8-9-17-16(13-15)14-26(21(17)29)18-10-11-19(27)25-20(18)28/h8-9,13,18H,4-7,10-12,14H2,1-3H3,(H,24,30)(H,25,27,28).
What are the key properties of tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate?
tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate has a molecular weight of 429.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate is sourced from PubChem (CID 176938730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).