3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H42N4O6 — CID 156792001

About 3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156792001) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is 3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156792001
• Molecular Formula: C32H42N4O6
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.31
• IUPAC Name: 3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OCCCCCCNCc4ccccc4OCCN4CCOCC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H42N4O6/c37-30-12-11-28(31(38)34-30)36-23-25-21-26(9-10-27(25)32(36)39)41-17-6-2-1-5-13-33-22-24-7-3-4-8-29(24)42-20-16-35-14-18-40-19-15-35/h3-4,7-10,21,28,33H,1-2,5-6,11-20,22-23H2,(H,34,37,38)
• InChIKey: UEMWMKUPLJOYBO-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156792001) is 3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCCCCCCNCc4ccccc4OCCN4CCOCC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UEMWMKUPLJOYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6/c37-30-12-11-28(31(38)34-30)36-23-25-21-26(9-10-27(25)32(36)39)41-17-6-2-1-5-13-33-22-24-7-3-4-8-29(24)42-20-16-35-14-18-40-19-15-35/h3-4,7-10,21,28,33H,1-2,5-6,11-20,22-23H2,(H,34,37,38).

What are the key properties of 3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 578.71 g/mol, XLogP of 2.89, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156792001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).