3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167722707

About 3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167722707) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167722707
• Molecular Formula: C22H28N4O3
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.22
• IUPAC Name: 3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CNC45CCCCC4NCC5)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H28N4O3/c27-19-8-7-17(20(28)25-19)26-13-16-14(4-3-5-15(16)21(26)29)12-24-22-9-2-1-6-18(22)23-11-10-22/h3-5,17-18,23-24H,1-2,6-13H2,(H,25,27,28)
• InChIKey: VVBIBMNZSUKTFR-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
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-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167722707) is 3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CNC45CCCCC4NCC5)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VVBIBMNZSUKTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-19-8-7-17(20(28)25-19)26-13-16-14(4-3-5-15(16)21(26)29)12-24-22-9-2-1-6-18(22)23-11-10-22/h3-5,17-18,23-24H,1-2,6-13H2,(H,25,27,28).

What are the key properties of 3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167722707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).