3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H22N2O5 — CID 172845372

IUPAC3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCOC(C#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)OCC
InChIInChI=1S/C20H22N2O5/c1-3-26-18(27-4-2)11-8-13-6-5-7-14-15(13)12-22(20(14)25)16-9-10-17(23)21-19(16)24/h5-7,16,18H,3-4,9-10,12H2,1-2H3,(H,21,23,24)
InChIKeyXIPXUCKRFHPHKU-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.20
Rot. Bonds5

About 3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172845372) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID172845372
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCOC(C#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)OCC
InChIInChI=1S/C20H22N2O5/c1-3-26-18(27-4-2)11-8-13-6-5-7-14-15(13)12-22(20(14)25)16-9-10-17(23)21-19(16)24/h5-7,16,18H,3-4,9-10,12H2,1-2H3,(H,21,23,24)
InChIKeyXIPXUCKRFHPHKU-UHFFFAOYSA-N
XLogP1.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162486102
3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175758337
3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292346
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
3-[7-[5-(methylamino)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166594196
3-[7-[4-(2-aminoethoxy)but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156882728
3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166589
3-[7-(11-hydroxyundec-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171835945
tert-butyl N-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]-2-oxoethyl]carbamate
CID 168832706
CID 145384649
CID 145384649
4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-methylpiperidine-1-sulfonamide
CID 167833547
11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoic acid
CID 155195041

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172845372) is 3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCOC(C#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)OCC.
What is the InChIKey of 3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XIPXUCKRFHPHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-26-18(27-4-2)11-8-13-6-5-7-14-15(13)12-22(20(14)25)16-9-10-17(23)21-19(16)24/h5-7,16,18H,3-4,9-10,12H2,1-2H3,(H,21,23,24).
What are the key properties of 3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 370.41 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172845372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).