3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H34N6O4S — CID 155660454

About 3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155660454) has the molecular formula C41H34N6O4S and a molecular weight of 706.83 g/mol. Its IUPAC name is 3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155660454
• Molecular Formula: C41H34N6O4S
• Molecular Weight: 706.83 g/mol
• Exact Mass: 706.24
• IUPAC Name: 3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nnc2n1-c1sc(C#Cc3ccc(CCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nc3)c(Cc3ccccc3)c1COC2
• InChI: InChI=1S/C41H34N6O4S/c1-26-44-45-37-25-51-24-34-32(21-27-9-4-2-5-10-27)36(52-41(34)47(26)37)19-16-28-15-17-30(42-22-28)13-7-3-6-11-29-12-8-14-31-33(29)23-46(40(31)50)35-18-20-38(48)43-39(35)49/h2,4-5,8-10,12,14-15,17,22,35H,3,7,13,18,20-21,23-25H2,1H3,(H,43,48,49)
• InChIKey: HCLTWEKHNPQYID-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.83
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155660454) is 3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nnc2n1-c1sc(C#Cc3ccc(CCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nc3)c(Cc3ccccc3)c1COC2.

What is the InChIKey of 3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HCLTWEKHNPQYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N6O4S/c1-26-44-45-37-25-51-24-34-32(21-27-9-4-2-5-10-27)36(52-41(34)47(26)37)19-16-28-15-17-30(42-22-28)13-7-3-6-11-29-12-8-14-31-33(29)23-46(40(31)50)35-18-20-38(48)43-39(35)49/h2,4-5,8-10,12,14-15,17,22,35H,3,7,13,18,20-21,23-25H2,1H3,(H,43,48,49).

What are the key properties of 3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 706.83 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155660454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).