5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate

C19H17N3O6 — CID 175144492

IUPAC5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate
SMILESNC(=O)OCCCC#Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H17N3O6/c20-19(27)28-10-3-1-2-5-11-6-4-7-12-15(11)18(26)22(17(12)25)13-8-9-14(23)21-16(13)24/h4,6-7,13H,1,3,8-10H2,(H2,20,27)(H,21,23,24)
InChIKeyYUGWQXHFCGXMOF-UHFFFAOYSA-N
MW383.36 g/mol
LogP0.31
Rot. Bonds4

About 5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate

5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate (PubChem CID 175144492) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is 5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate.

Molecular Properties

Compound Name5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate
PubChem CID175144492
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate
SMILESNC(=O)OCCCC#Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H17N3O6/c20-19(27)28-10-3-1-2-5-11-6-4-7-12-15(11)18(26)22(17(12)25)13-8-9-14(23)21-16(13)24/h4,6-7,13H,1,3,8-10H2,(H2,20,27)(H,21,23,24)
InChIKeyYUGWQXHFCGXMOF-UHFFFAOYSA-N
XLogP0.31
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159184861
4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl carbamate
CID 175445106
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl carbamate
CID 175555620
2-(2,6-dioxopiperidin-3-yl)-4-prop-1-ynylisoindole-1,3-dione
CID 146410790
3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl carbamate
CID 175077402
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-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynoyl]piperidin-4-yl]carbamate
CID 167462744
3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]carbamoyl-methylamino]propyl carbamate
CID 126615972
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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate
CID 138695713
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate
CID 167164156

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate?
The IUPAC name of 5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate (CID 175144492) is 5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate.
What is the SMILES notation for 5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate?
The canonical SMILES for 5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate is NC(=O)OCCCC#Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate?
The InChIKey is YUGWQXHFCGXMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c20-19(27)28-10-3-1-2-5-11-6-4-7-12-15(11)18(26)22(17(12)25)13-8-9-14(23)21-16(13)24/h4,6-7,13H,1,3,8-10H2,(H2,20,27)(H,21,23,24).
What are the key properties of 5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate?
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate has a molecular weight of 383.36 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate is sourced from PubChem (CID 175144492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).