3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N4O3 — CID 167739144

About 3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167739144) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167739144
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: 3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: NCC12CC(CCN1Cc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C2
• InChI: InChI=1S/C21H26N4O3/c22-12-21-8-13(9-21)6-7-24(21)10-14-2-1-3-15-16(14)11-25(20(15)28)17-4-5-18(26)23-19(17)27/h1-3,13,17H,4-12,22H2,(H,23,26,27)
• InChIKey: HHBINUKZXZUAGT-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167739144) is 3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCC12CC(CCN1Cc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C2.

What is the InChIKey of 3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HHBINUKZXZUAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c22-12-21-8-13(9-21)6-7-24(21)10-14-2-1-3-15-16(14)11-25(20(15)28)17-4-5-18(26)23-19(17)27/h1-3,13,17H,4-12,22H2,(H,23,26,27).

What are the key properties of 3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[1-(aminomethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167739144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).