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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide

C43H50ClN9O4S2 — CID 155783503

About 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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide

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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide (PubChem CID 155783503) has the molecular formula C43H50ClN9O4S2 and a molecular weight of 856.52 g/mol. Its IUPAC name is 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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide
• PubChem CID: 155783503
• Molecular Formula: C43H50ClN9O4S2
• Molecular Weight: 856.52 g/mol
• Exact Mass: 855.31
• IUPAC Name: 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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CCN(CCCCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C43H50ClN9O4S2/c1-26-27(2)59-43-38(26)39(29-10-12-30(44)13-11-29)46-33(40-49-48-28(3)53(40)43)24-37(55)45-16-18-51-21-19-50(20-22-51)17-5-4-6-23-58-35-9-7-8-31-32(35)25-52(42(31)57)34-14-15-36(54)47-41(34)56/h7-13,33-34H,4-6,14-25H2,1-3H3,(H,45,55)(H,47,54,56)/t33-,34?/m0/s1
• InChIKey: BFSPRARBRSMKRX-CDRRMRQFSA-N
• XLogP: 5.65
• TPSA: 145.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.52
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide?

The IUPAC name of 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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide (CID 155783503) is 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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide.

What is the SMILES notation for 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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide?

The canonical SMILES for 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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CCN(CCCCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2.

What is the InChIKey of 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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide?

The InChIKey is BFSPRARBRSMKRX-CDRRMRQFSA-N. The full InChI is InChI=1S/C43H50ClN9O4S2/c1-26-27(2)59-43-38(26)39(29-10-12-30(44)13-11-29)46-33(40-49-48-28(3)53(40)43)24-37(55)45-16-18-51-21-19-50(20-22-51)17-5-4-6-23-58-35-9-7-8-31-32(35)25-52(42(31)57)34-14-15-36(54)47-41(34)56/h7-13,33-34H,4-6,14-25H2,1-3H3,(H,45,55)(H,47,54,56)/t33-,34?/m0/s1.

What are the key properties of 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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide?

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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide has a molecular weight of 856.52 g/mol, XLogP of 5.65, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 155783503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).