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

C41H41ClN8O6S — CID 166016802

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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]ethyl]acetamide (PubChem CID 166016802) has the molecular formula C41H41ClN8O6S and a molecular weight of 809.35 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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 166016802
• Molecular Formula: C41H41ClN8O6S
• Molecular Weight: 809.35 g/mol
• Exact Mass: 808.26
• 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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]ethyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCOc1cccc3c1c1cccnc1n3C1CCC(=O)NC1=O)c1nnc(C)n1-2
• InChI: InChI=1S/C41H41ClN8O6S/c1-23-24(2)57-41-35(23)37(26-9-11-27(42)12-10-26)45-29(39-48-47-25(3)49(39)41)22-34(52)43-16-17-54-18-19-55-20-21-56-32-8-4-7-30-36(32)28-6-5-15-44-38(28)50(30)31-13-14-33(51)46-40(31)53/h4-12,15,29,31H,13-14,16-22H2,1-3H3,(H,43,52)(H,46,51,53)/t29-,31?/m0/s1
• InChIKey: YTKORHDKQITNHO-QHSFNAQHSA-N
• XLogP: 5.90
• TPSA: 163.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.35
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]ethyl]acetamide (CID 166016802) 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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]ethyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCOc1cccc3c1c1cccnc1n3C1CCC(=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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]ethyl]acetamide?

The InChIKey is YTKORHDKQITNHO-QHSFNAQHSA-N. The full InChI is InChI=1S/C41H41ClN8O6S/c1-23-24(2)57-41-35(23)37(26-9-11-27(42)12-10-26)45-29(39-48-47-25(3)49(39)41)22-34(52)43-16-17-54-18-19-55-20-21-56-32-8-4-7-30-36(32)28-6-5-15-44-38(28)50(30)31-13-14-33(51)46-40(31)53/h4-12,15,29,31H,13-14,16-22H2,1-3H3,(H,43,52)(H,46,51,53)/t29-,31?/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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]ethyl]acetamide has a molecular weight of 809.35 g/mol, XLogP of 5.90, 14 rotatable bonds, 2 hydrogen bond donors, and 13 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-[2-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]oxyethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 166016802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).