5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H21N3O5 — CID 171158156

About 5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171158156) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171158156
• Molecular Formula: C21H21N3O5
• Molecular Weight: 395.42 g/mol
• Exact Mass: 395.15
• IUPAC Name: 5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C#CCCN1CC(COc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C21H21N3O5/c1-2-3-8-23-10-13(11-23)12-29-14-4-5-15-16(9-14)21(28)24(20(15)27)17-6-7-18(25)22-19(17)26/h1,4-5,9,13,17H,3,6-8,10-12H2,(H,22,25,26)
• InChIKey: FLNCLHHCIXAUHV-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.42
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171158156) is 5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C#CCCN1CC(COc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is FLNCLHHCIXAUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-2-3-8-23-10-13(11-23)12-29-14-4-5-15-16(9-14)21(28)24(20(15)27)17-6-7-18(25)22-19(17)26/h1,4-5,9,13,17H,3,6-8,10-12H2,(H,22,25,26).

What are the key properties of 5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 395.42 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-but-3-ynylazetidin-3-yl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171158156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).