3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H23N7O3 — CID 167742303

About 3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167742303) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167742303
• Molecular Formula: C20H23N7O3
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.19
• IUPAC Name: 3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1ncnc1C1(NCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CNC1
• InChI: InChI=1S/C20H23N7O3/c1-26-19(22-11-24-26)20(9-21-10-20)23-7-12-3-2-4-13-14(12)8-27(18(13)30)15-5-6-16(28)25-17(15)29/h2-4,11,15,21,23H,5-10H2,1H3,(H,25,28,29)
• InChIKey: FSOUUKOQWIMYRO-UHFFFAOYSA-N
• XLogP: -0.84
• TPSA: 121.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167742303) is 3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ncnc1C1(NCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CNC1.

What is the InChIKey of 3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FSOUUKOQWIMYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-26-19(22-11-24-26)20(9-21-10-20)23-7-12-3-2-4-13-14(12)8-27(18(13)30)15-5-6-16(28)25-17(15)29/h2-4,11,15,21,23H,5-10H2,1H3,(H,25,28,29).

What are the key properties of 3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 409.45 g/mol, XLogP of -0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[[3-(2-methyl-1,2,4-triazol-3-yl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167742303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).