2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione

C41H42N8O7S — CID 174299181

About 2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione (PubChem CID 174299181) has the molecular formula C41H42N8O7S and a molecular weight of 790.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione
• PubChem CID: 174299181
• Molecular Formula: C41H42N8O7S
• Molecular Weight: 790.90 g/mol
• Exact Mass: 790.29
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione
• SMILES: COc1cc(Cn2cccn2)cc2onc(NSc3cccc(N4CCC(CN5CCC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)c3)c12
• InChI: InChI=1S/C41H42N8O7S/c1-54-34-18-26(24-48-14-3-13-42-48)19-35-37(34)38(44-56-35)45-57-30-5-2-4-27(20-30)47-17-10-25(23-47)22-46-15-11-28(12-16-46)55-29-6-7-31-32(21-29)41(53)49(40(31)52)33-8-9-36(50)43-39(33)51/h2-7,13-14,18-21,25,28,33H,8-12,15-17,22-24H2,1H3,(H,44,45)(H,43,50,51)
• InChIKey: ZTFPVUONKZCLJT-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 164.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.90
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione (CID 174299181) is 2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione is COc1cc(Cn2cccn2)cc2onc(NSc3cccc(N4CCC(CN5CCC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)c3)c12.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione?

The InChIKey is ZTFPVUONKZCLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N8O7S/c1-54-34-18-26(24-48-14-3-13-42-48)19-35-37(34)38(44-56-35)45-57-30-5-2-4-27(20-30)47-17-10-25(23-47)22-46-15-11-28(12-16-46)55-29-6-7-31-32(21-29)41(53)49(40(31)52)33-8-9-36(50)43-39(33)51/h2-7,13-14,18-21,25,28,33H,8-12,15-17,22-24H2,1H3,(H,44,45)(H,43,50,51).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione has a molecular weight of 790.90 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[[1-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 174299181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).