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

C19H23N7O3 — CID 167740558

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

3-[4-[[[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167740558) has the molecular formula C19H23N7O3 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[4-[[[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167740558
• Molecular Formula: C19H23N7O3
• Molecular Weight: 397.44 g/mol
• Exact Mass: 397.19
• IUPAC Name: 3-[4-[[[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1nc(CCN)nc1NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C19H23N7O3/c1-25-19(22-14(24-25)7-8-20)21-9-11-3-2-4-12-10-26(18(29)16(11)12)13-5-6-15(27)23-17(13)28/h2-4,13H,5-10,20H2,1H3,(H,21,22,24)(H,23,27,28)
• InChIKey: TVJORYGCFNDWMX-UHFFFAOYSA-N
• XLogP: -0.31
• TPSA: 135.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.44
LogP ≤ 5	-0.31
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-[[[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167740558) is 3-[4-[[[5-(2-aminoethyl)-2-methyl-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-[[[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

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

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

The InChIKey is TVJORYGCFNDWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3/c1-25-19(22-14(24-25)7-8-20)21-9-11-3-2-4-12-10-26(18(29)16(11)12)13-5-6-15(27)23-17(13)28/h2-4,13H,5-10,20H2,1H3,(H,21,22,24)(H,23,27,28).

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

3-[4-[[[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 397.44 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167740558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).