tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate

C27H33N3O7 — CID 138695713

IUPACtert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate
SMILESCN(CCCCCOCC#Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H33N3O7/c1-27(2,3)37-26(35)29(4)15-6-5-7-16-36-17-9-11-18-10-8-12-19-22(18)25(34)30(24(19)33)20-13-14-21(31)28-23(20)32/h8,10,12,20H,5-7,13-17H2,1-4H3,(H,28,31,32)
InChIKeyOMIOSNFTNDUYLD-UHFFFAOYSA-N
MW511.58 g/mol
LogP2.49
Rot. Bonds8

About tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate

tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate (PubChem CID 138695713) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate
PubChem CID138695713
Molecular FormulaC27H33N3O7
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Nametert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate
SMILESCN(CCCCCOCC#Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H33N3O7/c1-27(2,3)37-26(35)29(4)15-6-5-7-16-36-17-9-11-18-10-8-12-19-22(18)25(34)30(24(19)33)20-13-14-21(31)28-23(20)32/h8,10,12,20H,5-7,13-17H2,1-4H3,(H,28,31,32)
InChIKeyOMIOSNFTNDUYLD-UHFFFAOYSA-N
XLogP2.49
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate
CID 138694184
tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate
CID 138694831
tert-butyl N-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propyl]-N-methylcarbamate
CID 146598924
tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate
CID 170979859
tert-butyl N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylcarbamate
CID 139373757
tert-butyl N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 156735932
4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159184861
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate
CID 175144492
tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate
CID 167164156
tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate
CID 166007620
tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]butanoate
CID 157246096
tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]acetate
CID 167164099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate (CID 138695713) is tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate is CN(CCCCCOCC#Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate?
The InChIKey is OMIOSNFTNDUYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-27(2,3)37-26(35)29(4)15-6-5-7-16-36-17-9-11-18-10-8-12-19-22(18)25(34)30(24(19)33)20-13-14-21(31)28-23(20)32/h8,10,12,20H,5-7,13-17H2,1-4H3,(H,28,31,32).
What are the key properties of tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate?
tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate has a molecular weight of 511.58 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate is sourced from PubChem (CID 138695713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).