3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H37N7O6S — CID 155660459

About 3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155660459) has the molecular formula C41H37N7O6S and a molecular weight of 755.86 g/mol. Its IUPAC name is 3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155660459
• Molecular Formula: C41H37N7O6S
• Molecular Weight: 755.86 g/mol
• Exact Mass: 755.25
• IUPAC Name: 3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nnc2n1-c1sc(C#Cc3cnn(CCOCCOCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1COC2
• InChI: InChI=1S/C41H37N7O6S/c1-27-44-45-37-26-54-25-34-32(21-28-7-3-2-4-8-28)36(55-41(34)48(27)37)14-12-29-22-42-46(23-29)16-18-53-20-19-52-17-6-10-30-9-5-11-31-33(30)24-47(40(31)51)35-13-15-38(49)43-39(35)50/h2-5,7-9,11,22-23,35H,13,15-21,24-26H2,1H3,(H,43,49,50)
• InChIKey: YGWGVKCHKYIYAU-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 142.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.86
LogP ≤ 5	3.70
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 3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155660459) is 3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nnc2n1-c1sc(C#Cc3cnn(CCOCCOCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1COC2.

What is the InChIKey of 3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YGWGVKCHKYIYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N7O6S/c1-27-44-45-37-26-54-25-34-32(21-28-7-3-2-4-8-28)36(55-41(34)48(27)37)14-12-29-22-42-46(23-29)16-18-53-20-19-52-17-6-10-30-9-5-11-31-33(30)24-47(40(31)51)35-13-15-38(49)43-39(35)50/h2-5,7-9,11,22-23,35H,13,15-21,24-26H2,1H3,(H,43,49,50).

What are the key properties of 3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 755.86 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[2-[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]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155660459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).