1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea

C31H34N4O6 — CID 176989738

About 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea

1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea (PubChem CID 176989738) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea
• PubChem CID: 176989738
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea
• SMILES: CC(C)(O)c1ccc(COc2ccc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4O)cc2)cc1
• InChI: InChI=1S/C31H34N4O6/c1-31(2,40)22-6-3-19(4-7-22)18-41-24-10-8-23(9-11-24)33-30(39)32-16-20-5-12-25-21(15-20)17-35(29(25)38)26-13-14-27(36)34-28(26)37/h3-12,15,26,29,38,40H,13-14,16-18H2,1-2H3,(H2,32,33,39)(H,34,36,37)
• InChIKey: UGKWYASIWPLZRY-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 140.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea?

The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea (CID 176989738) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea.

What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea?

The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea is CC(C)(O)c1ccc(COc2ccc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4O)cc2)cc1.

What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea?

The InChIKey is UGKWYASIWPLZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-31(2,40)22-6-3-19(4-7-22)18-41-24-10-8-23(9-11-24)33-30(39)32-16-20-5-12-25-21(15-20)17-35(29(25)38)26-13-14-27(36)34-28(26)37/h3-12,15,26,29,38,40H,13-14,16-18H2,1-2H3,(H2,32,33,39)(H,34,36,37).

What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea?

1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea has a molecular weight of 558.64 g/mol, XLogP of 3.43, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea is sourced from PubChem (CID 176989738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).