4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C35H27N7O6S — CID 155534316

About 4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155534316) has the molecular formula C35H27N7O6S and a molecular weight of 673.71 g/mol. Its IUPAC name is 4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155534316
• Molecular Formula: C35H27N7O6S
• Molecular Weight: 673.71 g/mol
• Exact Mass: 673.17
• IUPAC Name: 4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1nnc2n1Cc1sc(C#Cc3cnn(COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1OC2
• InChI: InChI=1S/C35H27N7O6S/c1-20-38-39-29-18-47-32-24(14-21-6-3-2-4-7-21)27(49-28(32)17-41(20)29)12-10-22-15-36-40(16-22)19-48-26-9-5-8-23-31(26)35(46)42(34(23)45)25-11-13-30(43)37-33(25)44/h2-9,15-16,25H,11,13-14,17-19H2,1H3,(H,37,43,44)
• InChIKey: ORVYTTDEFNCABB-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 150.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.71
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155534316) is 4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1nnc2n1Cc1sc(C#Cc3cnn(COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1OC2.

What is the InChIKey of 4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ORVYTTDEFNCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N7O6S/c1-20-38-39-29-18-47-32-24(14-21-6-3-2-4-7-21)27(49-28(32)17-41(20)29)12-10-22-15-36-40(16-22)19-48-26-9-5-8-23-31(26)35(46)42(34(23)45)25-11-13-30(43)37-33(25)44/h2-9,15-16,25H,11,13-14,17-19H2,1H3,(H,37,43,44).

What are the key properties of 4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 673.71 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(6-benzyl-13-methyl-8-oxa-4-thia-1,11,12-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraen-5-yl)ethynyl]pyrazol-1-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155534316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).