5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C20H22N4O4 — CID 167734807

About 5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167734807) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167734807
• Molecular Formula: C20H22N4O4
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.16
• IUPAC Name: 5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(CN4CC5CNCC4C5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C20H22N4O4/c25-17-4-3-16(18(26)22-17)24-19(27)14-2-1-11(6-15(14)20(24)28)9-23-10-12-5-13(23)8-21-7-12/h1-2,6,12-13,16,21H,3-5,7-10H2,(H,22,25,26)
• InChIKey: BEMFACPQQFXXPM-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167734807) is 5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CN4CC5CNCC4C5)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is BEMFACPQQFXXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-17-4-3-16(18(26)22-17)24-19(27)14-2-1-11(6-15(14)20(24)28)9-23-10-12-5-13(23)8-21-7-12/h1-2,6,12-13,16,21H,3-5,7-10H2,(H,22,25,26).

What are the key properties of 5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 382.42 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,6-diazabicyclo[3.2.1]octan-6-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167734807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).