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

C39H33N7O4S — CID 134352525

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

3-[7-[5-[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]imidazol-1-yl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134352525) has the molecular formula C39H33N7O4S and a molecular weight of 695.81 g/mol. Its IUPAC name is 3-[7-[5-[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]imidazol-1-yl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[5-[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]imidazol-1-yl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 134352525
• Molecular Formula: C39H33N7O4S
• Molecular Weight: 695.81 g/mol
• Exact Mass: 695.23
• IUPAC Name: 3-[7-[5-[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]imidazol-1-yl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nnc2n1-c1sc(C#Cc3cn(CCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cn3)c(Cc3ccccc3)c1COC2
• InChI: InChI=1S/C39H33N7O4S/c1-25-42-43-35-23-50-22-32-30(19-26-9-4-2-5-10-26)34(51-39(32)46(25)35)16-14-28-20-44(24-40-28)18-7-3-6-11-27-12-8-13-29-31(27)21-45(38(29)49)33-15-17-36(47)41-37(33)48/h2,4-5,8-10,12-13,20,24,33H,3,7,15,17-19,21-23H2,1H3,(H,41,47,48)
• InChIKey: NZLRTXOQELRHPI-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.81
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[7-[5-[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]imidazol-1-yl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134352525) is 3-[7-[5-[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]imidazol-1-yl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[5-[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]imidazol-1-yl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nnc2n1-c1sc(C#Cc3cn(CCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cn3)c(Cc3ccccc3)c1COC2.

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

The InChIKey is NZLRTXOQELRHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N7O4S/c1-25-42-43-35-23-50-22-32-30(19-26-9-4-2-5-10-26)34(51-39(32)46(25)35)16-14-28-20-44(24-40-28)18-7-3-6-11-27-12-8-13-29-31(27)21-45(38(29)49)33-15-17-36(47)41-37(33)48/h2,4-5,8-10,12-13,20,24,33H,3,7,15,17-19,21-23H2,1H3,(H,41,47,48).

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

3-[7-[5-[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]imidazol-1-yl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 695.81 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-[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]imidazol-1-yl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134352525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).