3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

C40H41N9O9S — CID 170545803

About 3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 170545803) has the molecular formula C40H41N9O9S and a molecular weight of 823.89 g/mol. Its IUPAC name is 3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
• PubChem CID: 170545803
• Molecular Formula: C40H41N9O9S
• Molecular Weight: 823.89 g/mol
• Exact Mass: 823.27
• IUPAC Name: 3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
• SMILES: COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(N4CCN(CC5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CCO5)CC4)c3)c12
• InChI: InChI=1S/C40H41N9O9S/c1-56-33-18-25(22-48-11-3-10-41-48)19-34-36(33)37(43-58-34)44-59(54,55)29-5-2-4-26(20-29)46-14-12-45(13-15-46)23-28-24-47(16-17-57-28)27-6-7-30-31(21-27)40(53)49(39(30)52)32-8-9-35(50)42-38(32)51/h2-7,10-11,18-21,28,32H,8-9,12-17,22-24H2,1H3,(H,43,44)(H,42,50,51)
• InChIKey: QICJWFDAHLLTJK-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 201.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.89
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The IUPAC name of 3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 170545803) is 3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

What is the SMILES notation for 3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The canonical SMILES for 3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(N4CCN(CC5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CCO5)CC4)c3)c12.

What is the InChIKey of 3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The InChIKey is QICJWFDAHLLTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N9O9S/c1-56-33-18-25(22-48-11-3-10-41-48)19-34-36(33)37(43-58-34)44-59(54,55)29-5-2-4-26(20-29)46-14-12-45(13-15-46)23-28-24-47(16-17-57-28)27-6-7-30-31(21-27)40(53)49(39(30)52)32-8-9-35(50)42-38(32)51/h2-7,10-11,18-21,28,32H,8-9,12-17,22-24H2,1H3,(H,43,44)(H,42,50,51).

What are the key properties of 3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 823.89 g/mol, XLogP of 2.31, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 170545803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).