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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]ethyl]acetamide

C43H43ClN8O5S — CID 167670097

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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]ethyl]acetamide (PubChem CID 167670097) has the molecular formula C43H43ClN8O5S and a molecular weight of 819.39 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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]ethyl]acetamide
• PubChem CID: 167670097
• Molecular Formula: C43H43ClN8O5S
• Molecular Weight: 819.39 g/mol
• Exact Mass: 818.28
• 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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]ethyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCCCC(=O)Cc1cccc3c1c1cccnc1n3C1CCC(=O)NC1=O)c1nnc(C)n1-2
• InChI: InChI=1S/C43H43ClN8O5S/c1-24-25(2)58-43-37(24)39(27-12-14-29(44)15-13-27)47-32(41-50-49-26(3)51(41)43)23-36(55)45-19-21-57-20-5-4-9-30(53)22-28-8-6-11-33-38(28)31-10-7-18-46-40(31)52(33)34-16-17-35(54)48-42(34)56/h6-8,10-15,18,32,34H,4-5,9,16-17,19-23H2,1-3H3,(H,45,55)(H,48,54,56)/t32-,34?/m0/s1
• InChIKey: TYZLPXYSIGMEMV-TXEYEHERSA-N
• XLogP: 6.79
• TPSA: 162.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.39
LogP ≤ 5	6.79
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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]ethyl]acetamide (CID 167670097) 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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]ethyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCCCC(=O)Cc1cccc3c1c1cccnc1n3C1CCC(=O)NC1=O)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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]ethyl]acetamide?

The InChIKey is TYZLPXYSIGMEMV-TXEYEHERSA-N. The full InChI is InChI=1S/C43H43ClN8O5S/c1-24-25(2)58-43-37(24)39(27-12-14-29(44)15-13-27)47-32(41-50-49-26(3)51(41)43)23-36(55)45-19-21-57-20-5-4-9-30(53)22-28-8-6-11-33-38(28)31-10-7-18-46-40(31)52(33)34-16-17-35(54)48-42(34)56/h6-8,10-15,18,32,34H,4-5,9,16-17,19-23H2,1-3H3,(H,45,55)(H,48,54,56)/t32-,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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]ethyl]acetamide has a molecular weight of 819.39 g/mol, XLogP of 6.79, 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-[6-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]-5-oxohexoxy]ethyl]acetamide is sourced from PubChem (CID 167670097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).