4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate

C42H41N7O6S — CID 142544754

About 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate

4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate (PubChem CID 142544754) has the molecular formula C42H41N7O6S and a molecular weight of 771.90 g/mol. Its IUPAC name is 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate.

Molecular Properties

• Compound Name: 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate
• PubChem CID: 142544754
• Molecular Formula: C42H41N7O6S
• Molecular Weight: 771.90 g/mol
• Exact Mass: 771.28
• IUPAC Name: 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate
• SMILES: Cc1nnc2n1-c1sc(C#Cc3cnn(CCCC(=O)OCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1COC2
• InChI: InChI=1S/C42H41N7O6S/c1-27-45-46-37-26-54-25-34-32(21-28-9-3-2-4-10-28)36(56-42(34)49(27)37)17-15-29-22-43-47(23-29)19-8-14-39(51)55-20-6-5-11-30-12-7-13-31-33(30)24-48(41(31)53)35-16-18-38(50)44-40(35)52/h2-4,7,9-10,12-13,22-23,35H,5-6,8,11,14,16,18-21,24-26H2,1H3,(H,44,50,52)
• InChIKey: ZVMBPTRGETYJMS-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 150.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.90
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate?

The IUPAC name of 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate (CID 142544754) is 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate.

What is the SMILES notation for 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate?

The canonical SMILES for 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate is Cc1nnc2n1-c1sc(C#Cc3cnn(CCCC(=O)OCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1COC2.

What is the InChIKey of 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate?

The InChIKey is ZVMBPTRGETYJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N7O6S/c1-27-45-46-37-26-54-25-34-32(21-28-9-3-2-4-10-28)36(56-42(34)49(27)37)17-15-29-22-43-47(23-29)19-8-14-39(51)55-20-6-5-11-30-12-7-13-31-33(30)24-48(41(31)53)35-16-18-38(50)44-40(35)52/h2-4,7,9-10,12-13,22-23,35H,5-6,8,11,14,16,18-21,24-26H2,1H3,(H,44,50,52).

What are the key properties of 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate?

4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate has a molecular weight of 771.90 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate is sourced from PubChem (CID 142544754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).