3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O4 — CID 167738420

About 3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167738420) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167738420
• Molecular Formula: C21H28N4O4
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.21
• IUPAC Name: 3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(CN)C1(O)CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C21H28N4O4/c1-20(2,10-22)21(29)11-24(12-21)8-13-3-4-15-14(7-13)9-25(19(15)28)16-5-6-17(26)23-18(16)27/h3-4,7,16,29H,5-6,8-12,22H2,1-2H3,(H,23,26,27)
• InChIKey: OTWSSMYTMNHVMA-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	3
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-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167738420) is 3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(CN)C1(O)CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OTWSSMYTMNHVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-20(2,10-22)21(29)11-24(12-21)8-13-3-4-15-14(7-13)9-25(19(15)28)16-5-6-17(26)23-18(16)27/h3-4,7,16,29H,5-6,8-12,22H2,1-2H3,(H,23,26,27).

What are the key properties of 3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167738420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).