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

C21H25N7O3 — CID 167736663

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

3-[4-[[[2-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167736663) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-[4-[[[2-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[[2-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167736663
• Molecular Formula: C21H25N7O3
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.20
• IUPAC Name: 3-[4-[[[2-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1nc([C@@H]2CCCN2)nc1NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C21H25N7O3/c1-27-21(25-18(26-27)14-6-3-9-22-14)23-10-12-4-2-5-13-11-28(20(31)17(12)13)15-7-8-16(29)24-19(15)30/h2,4-5,14-15,22H,3,6-11H2,1H3,(H,23,25,26)(H,24,29,30)/t14-,15?/m0/s1
• InChIKey: QGGVQWOFGCJVSR-MLCCFXAWSA-N
• XLogP: 0.61
• TPSA: 121.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	0.61
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-[4-[[[2-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[[2-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167736663) is 3-[4-[[[2-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[[[2-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1nc([C@@H]2CCCN2)nc1NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2.

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

The InChIKey is QGGVQWOFGCJVSR-MLCCFXAWSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-27-21(25-18(26-27)14-6-3-9-22-14)23-10-12-4-2-5-13-11-28(20(31)17(12)13)15-7-8-16(29)24-19(15)30/h2,4-5,14-15,22H,3,6-11H2,1H3,(H,23,25,26)(H,24,29,30)/t14-,15?/m0/s1.

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

3-[4-[[[2-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 423.48 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[[2-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167736663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).