3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C39H41ClN8O4S2 — CID 155783519

About 3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155783519) has the molecular formula C39H41ClN8O4S2 and a molecular weight of 785.40 g/mol. Its IUPAC name is 3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155783519
• Molecular Formula: C39H41ClN8O4S2
• Molecular Weight: 785.40 g/mol
• Exact Mass: 784.24
• IUPAC Name: 3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(CCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C39H41ClN8O4S2/c1-22-23(2)54-39-34(22)35(25-8-10-26(40)11-9-25)41-29(36-44-43-24(3)48(36)39)20-33(50)46-17-15-45(16-18-46)14-5-19-53-31-7-4-6-27-28(31)21-47(38(27)52)30-12-13-32(49)42-37(30)51/h4,6-11,29-30H,5,12-21H2,1-3H3,(H,42,49,51)/t29-,30?/m0/s1
• InChIKey: LZFYHMHDPQNXDN-UFXYQILXSA-N
• XLogP: 5.28
• TPSA: 133.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.40
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155783519) is 3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(CCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2.

What is the InChIKey of 3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LZFYHMHDPQNXDN-UFXYQILXSA-N. The full InChI is InChI=1S/C39H41ClN8O4S2/c1-22-23(2)54-39-34(22)35(25-8-10-26(40)11-9-25)41-29(36-44-43-24(3)48(36)39)20-33(50)46-17-15-45(16-18-46)14-5-19-53-31-7-4-6-27-28(31)21-47(38(27)52)30-12-13-32(49)42-37(30)51/h4,6-11,29-30H,5,12-21H2,1-3H3,(H,42,49,51)/t29-,30?/m0/s1.

What are the key properties of 3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 785.40 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155783519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).