[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium

C22H28N3O4+ — CID 170102081

About [(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium

[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium (PubChem CID 170102081) has the molecular formula C22H28N3O4+ and a molecular weight of 398.48 g/mol. Its IUPAC name is [(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium.

Molecular Properties

• Compound Name: [(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium
• PubChem CID: 170102081
• Molecular Formula: C22H28N3O4+
• Molecular Weight: 398.48 g/mol
• Exact Mass: 398.21
• IUPAC Name: [(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium
• SMILES: CC/[N+](C)=C/C1CCC[C@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C22H27N3O4/c1-3-24(2)12-14-5-4-6-19(14)29-16-7-8-17-15(11-16)13-25(22(17)28)18-9-10-20(26)23-21(18)27/h7-8,11-12,14,18-19H,3-6,9-10,13H2,1-2H3/p+1/b24-12+/t14?,18?,19-/m1/s1
• InChIKey: JSUUWRZOIUTMAX-SCEHAWCUSA-O
• XLogP: 1.73
• TPSA: 78.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.48
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium?

The IUPAC name of [(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium (CID 170102081) is [(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium.

What is the SMILES notation for [(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium?

The canonical SMILES for [(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium is CC/[N+](C)=C/C1CCC[C@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of [(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium?

The InChIKey is JSUUWRZOIUTMAX-SCEHAWCUSA-O. The full InChI is InChI=1S/C22H27N3O4/c1-3-24(2)12-14-5-4-6-19(14)29-16-7-8-17-15(11-16)13-25(22(17)28)18-9-10-20(26)23-21(18)27/h7-8,11-12,14,18-19H,3-6,9-10,13H2,1-2H3/p+1/b24-12+/t14?,18?,19-/m1/s1.

What are the key properties of [(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium?

[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium has a molecular weight of 398.48 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium is sourced from PubChem (CID 170102081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).