3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile

C41H37BrN8O9 — CID 159539000

About 3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile

3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile (PubChem CID 159539000) has the molecular formula C41H37BrN8O9 and a molecular weight of 865.70 g/mol. Its IUPAC name is 3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile
• PubChem CID: 159539000
• Molecular Formula: C41H37BrN8O9
• Molecular Weight: 865.70 g/mol
• Exact Mass: 864.19
• IUPAC Name: 3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile
• SMILES: N#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2Cc3c(Br)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C14H15N3O3.C14H11N3O3.C13H11BrN2O3/c2*15-6-8-2-1-3-9-10(8)7-17(14(9)20)11-4-5-12(18)16-13(11)19;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,11H,4-7,15H2,(H,16,18,19);1-3,11H,4-5,7H2,(H,16,18,19);1-3,10H,4-6H2,(H,15,17,18)
• InChIKey: MDYNOKUFPNNWCX-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 249.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.70
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile?

The IUPAC name of 3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile (CID 159539000) is 3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile.

What is the SMILES notation for 3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile?

The canonical SMILES for 3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile is N#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2Cc3c(Br)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile?

The InChIKey is MDYNOKUFPNNWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3.C14H11N3O3.C13H11BrN2O3/c2*15-6-8-2-1-3-9-10(8)7-17(14(9)20)11-4-5-12(18)16-13(11)19;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,11H,4-7,15H2,(H,16,18,19);1-3,11H,4-5,7H2,(H,16,18,19);1-3,10H,4-6H2,(H,15,17,18).

What are the key properties of 3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile?

3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile has a molecular weight of 865.70 g/mol, XLogP of 1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile is sourced from PubChem (CID 159539000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).