3-[5-[(3-morpholin-2-ylpropylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O4 — CID 167737398

About 3-[5-[(3-morpholin-2-ylpropylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(3-morpholin-2-ylpropylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167737398) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[5-[(3-morpholin-2-ylpropylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[(3-morpholin-2-ylpropylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167737398
• Molecular Formula: C21H28N4O4
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.21
• IUPAC Name: 3-[5-[(3-morpholin-2-ylpropylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(CNCCCC4CNCCO4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H28N4O4/c26-19-6-5-18(20(27)24-19)25-13-15-4-3-14(10-17(15)21(25)28)11-22-7-1-2-16-12-23-8-9-29-16/h3-4,10,16,18,22-23H,1-2,5-9,11-13H2,(H,24,26,27)
• InChIKey: DWLANEXTIRNFDM-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(3-morpholin-2-ylpropylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167737398) is 3-[5-[(3-morpholin-2-ylpropylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[(3-morpholin-2-ylpropylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CNCCCC4CNCCO4)cc3C2=O)C(=O)N1.

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

The InChIKey is DWLANEXTIRNFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c26-19-6-5-18(20(27)24-19)25-13-15-4-3-14(10-17(15)21(25)28)11-22-7-1-2-16-12-23-8-9-29-16/h3-4,10,16,18,22-23H,1-2,5-9,11-13H2,(H,24,26,27).

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

3-[5-[(3-morpholin-2-ylpropylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3-morpholin-2-ylpropylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167737398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).