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

C20H21N5O3 — CID 167719917

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

3-[4-[[(5-amino-2-pyridinyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167719917) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[4-[[(5-amino-2-pyridinyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[(5-amino-2-pyridinyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167719917
• Molecular Formula: C20H21N5O3
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.16
• IUPAC Name: 3-[4-[[(5-amino-2-pyridinyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ccc(CNCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)nc1
• InChI: InChI=1S/C20H21N5O3/c21-14-4-5-15(23-9-14)10-22-8-12-2-1-3-13-11-25(20(28)18(12)13)16-6-7-17(26)24-19(16)27/h1-5,9,16,22H,6-8,10-11,21H2,(H,24,26,27)
• InChIKey: PWGTYKFKNIMMQW-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(5-amino-2-pyridinyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[(5-amino-2-pyridinyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167719917) is 3-[4-[[(5-amino-2-pyridinyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[[(5-amino-2-pyridinyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ccc(CNCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)nc1.

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

The InChIKey is PWGTYKFKNIMMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c21-14-4-5-15(23-9-14)10-22-8-12-2-1-3-13-11-25(20(28)18(12)13)16-6-7-17(26)24-19(16)27/h1-5,9,16,22H,6-8,10-11,21H2,(H,24,26,27).

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

3-[4-[[(5-amino-2-pyridinyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 379.42 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(5-amino-2-pyridinyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167719917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).