3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

C20H26N4O5 — CID 155438335

About 3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (PubChem CID 155438335) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• PubChem CID: 155438335
• Molecular Formula: C20H26N4O5
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.19
• IUPAC Name: 3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC([N+]2([O-])Cc3c(NCCC[C@H]4CNCCO4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C20H26N4O5/c25-18-7-6-17(19(26)23-18)24(28)12-15-14(20(24)27)4-1-5-16(15)22-8-2-3-13-11-21-9-10-29-13/h1,4-5,13,17,21-22H,2-3,6-12H2,(H,23,25,26)/t13-,17?,24?/m0/s1
• InChIKey: IOPUQRDQEKCWBX-GCOIRITPSA-N
• XLogP: 0.64
• TPSA: 119.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (CID 155438335) is 3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is O=C1CCC([N+]2([O-])Cc3c(NCCC[C@H]4CNCCO4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The InChIKey is IOPUQRDQEKCWBX-GCOIRITPSA-N. The full InChI is InChI=1S/C20H26N4O5/c25-18-7-6-17(19(26)23-18)24(28)12-15-14(20(24)27)4-1-5-16(15)22-8-2-3-13-11-21-9-10-29-13/h1,4-5,13,17,21-22H,2-3,6-12H2,(H,23,25,26)/t13-,17?,24?/m0/s1.

What are the key properties of 3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione has a molecular weight of 402.45 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155438335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).