3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H33N3O5 — CID 90036367

About 3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 90036367) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is 3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 90036367
• Molecular Formula: C32H33N3O5
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.24
• IUPAC Name: 3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1NC(=O)C(N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)CC1Cc1ccccc1
• InChI: InChI=1S/C32H33N3O5/c36-30-25(17-22-5-2-1-3-6-22)18-28(31(37)33-30)35-20-27-26(32(35)38)7-4-8-29(27)40-21-24-11-9-23(10-12-24)19-34-13-15-39-16-14-34/h1-12,25,28H,13-21H2,(H,33,36,37)
• InChIKey: GVHPFXSSSDORLO-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 90036367) is 3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1NC(=O)C(N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)CC1Cc1ccccc1.

What is the InChIKey of 3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GVHPFXSSSDORLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5/c36-30-25(17-22-5-2-1-3-6-22)18-28(31(37)33-30)35-20-27-26(32(35)38)7-4-8-29(27)40-21-24-11-9-23(10-12-24)19-34-13-15-39-16-14-34/h1-12,25,28H,13-21H2,(H,33,36,37).

What are the key properties of 3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 539.63 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 90036367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).