3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H30N4O4 — CID 167741123

About 3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167741123) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167741123
• Molecular Formula: C23H30N4O4
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.23
• IUPAC Name: 3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CNCC4(CO)CC45CCNCC5)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H30N4O4/c28-14-23(12-22(23)5-7-24-8-6-22)13-25-10-15-1-2-17-16(9-15)11-27(21(17)31)18-3-4-19(29)26-20(18)30/h1-2,9,18,24-25,28H,3-8,10-14H2,(H,26,29,30)
• InChIKey: NOGCCUODSXBWFZ-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	4
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 3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167741123) is 3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNCC4(CO)CC45CCNCC5)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NOGCCUODSXBWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c28-14-23(12-22(23)5-7-24-8-6-22)13-25-10-15-1-2-17-16(9-15)11-27(21(17)31)18-3-4-19(29)26-20(18)30/h1-2,9,18,24-25,28H,3-8,10-14H2,(H,26,29,30).

What are the key properties of 3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 426.52 g/mol, XLogP of 0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167741123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).