2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione

C20H21N7O4 — CID 167741225

About 2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione (PubChem CID 167741225) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione
• PubChem CID: 167741225
• Molecular Formula: C20H21N7O4
• Molecular Weight: 423.43 g/mol
• Exact Mass: 423.17
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(CNCc4nnc5n4CCNC5)c3C2=O)C(=O)N1
• InChI: InChI=1S/C20H21N7O4/c28-16-5-4-13(18(29)23-16)27-19(30)12-3-1-2-11(17(12)20(27)31)8-22-10-15-25-24-14-9-21-6-7-26(14)15/h1-3,13,21-22H,4-10H2,(H,23,28,29)
• InChIKey: DFBJMEIJKMUXQT-UHFFFAOYSA-N
• XLogP: -0.93
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.43
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione (CID 167741225) is 2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNCc4nnc5n4CCNC5)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione?

The InChIKey is DFBJMEIJKMUXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4/c28-16-5-4-13(18(29)23-16)27-19(30)12-3-1-2-11(17(12)20(27)31)8-22-10-15-25-24-14-9-21-6-7-26(14)15/h1-3,13,21-22H,4-10H2,(H,23,28,29).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione has a molecular weight of 423.43 g/mol, XLogP of -0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethylamino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 167741225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).