3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N8O3 — CID 167721925

About 3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167721925) has the molecular formula C21H26N8O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167721925
• Molecular Formula: C21H26N8O3
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.21
• IUPAC Name: 3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: NC1CCN(c2n[nH]c(NCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)n2)CC1
• InChI: InChI=1S/C21H26N8O3/c22-14-5-7-28(8-6-14)21-25-20(26-27-21)23-10-12-1-2-13-11-29(19(32)15(13)9-12)16-3-4-17(30)24-18(16)31/h1-2,9,14,16H,3-8,10-11,22H2,(H,24,30,31)(H2,23,25,26,27)
• InChIKey: HVDUWHWXZMTHNJ-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 149.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	4
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-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167721925) is 3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC1CCN(c2n[nH]c(NCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)n2)CC1.

What is the InChIKey of 3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HVDUWHWXZMTHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O3/c22-14-5-7-28(8-6-14)21-25-20(26-27-21)23-10-12-1-2-13-11-29(19(32)15(13)9-12)16-3-4-17(30)24-18(16)31/h1-2,9,14,16H,3-8,10-11,22H2,(H,24,30,31)(H2,23,25,26,27).

What are the key properties of 3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 438.49 g/mol, XLogP of 0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167721925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).