2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate

C41H39N7O6S — CID 142544728

About 2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate

2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate (PubChem CID 142544728) has the molecular formula C41H39N7O6S and a molecular weight of 757.87 g/mol. Its IUPAC name is 2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate.

Molecular Properties

• Compound Name: 2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate
• PubChem CID: 142544728
• Molecular Formula: C41H39N7O6S
• Molecular Weight: 757.87 g/mol
• Exact Mass: 757.27
• IUPAC Name: 2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate
• SMILES: Cc1nnc2n1-c1sc(C#Cc3cnn(CCOC(=O)CCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1COC2
• InChI: InChI=1S/C41H39N7O6S/c1-26-44-45-36-25-53-24-33-31(20-27-8-3-2-4-9-27)35(55-41(33)48(26)36)16-14-28-21-42-46(22-28)18-19-54-38(50)13-6-5-10-29-11-7-12-30-32(29)23-47(40(30)52)34-15-17-37(49)43-39(34)51/h2-4,7-9,11-12,21-22,34H,5-6,10,13,15,17-20,23-25H2,1H3,(H,43,49,51)
• InChIKey: BMYWAWIYQOGKPA-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 150.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.87
LogP ≤ 5	4.57
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 2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate?

The IUPAC name of 2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate (CID 142544728) is 2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate.

What is the SMILES notation for 2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate?

The canonical SMILES for 2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate is Cc1nnc2n1-c1sc(C#Cc3cnn(CCOC(=O)CCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1COC2.

What is the InChIKey of 2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate?

The InChIKey is BMYWAWIYQOGKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N7O6S/c1-26-44-45-36-25-53-24-33-31(20-27-8-3-2-4-9-27)35(55-41(33)48(26)36)16-14-28-21-42-46(22-28)18-19-54-38(50)13-6-5-10-29-11-7-12-30-32(29)23-47(40(30)52)34-15-17-37(49)43-39(34)51/h2-4,7-9,11-12,21-22,34H,5-6,10,13,15,17-20,23-25H2,1H3,(H,43,49,51).

What are the key properties of 2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate?

2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate has a molecular weight of 757.87 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]ethyl 5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoate is sourced from PubChem (CID 142544728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).