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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]acetamide

C37H37ClN8O6S — CID 139356754

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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]acetamide (PubChem CID 139356754) has the molecular formula C37H37ClN8O6S and a molecular weight of 757.27 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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]acetamide
• PubChem CID: 139356754
• Molecular Formula: C37H37ClN8O6S
• Molecular Weight: 757.27 g/mol
• Exact Mass: 756.22
• 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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3)c1nnc(C)n1-2
• InChI: InChI=1S/C37H37ClN8O6S/c1-19-20(2)53-37-31(19)33(22-8-10-24(38)11-9-22)41-25(34-44-43-21(3)46(34)37)16-29(48)39-14-5-15-40-30(49)18-52-27-7-4-6-23-17-45(36(51)32(23)27)26-12-13-28(47)42-35(26)50/h4,6-11,25-26H,5,12-18H2,1-3H3,(H,39,48)(H,40,49)(H,42,47,50)/t25-,26?/m0/s1
• InChIKey: HQASYUAVVLQKMC-PMCHYTPCSA-N
• XLogP: 3.65
• TPSA: 176.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.27
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
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 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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]acetamide (CID 139356754) 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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3)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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]acetamide?

The InChIKey is HQASYUAVVLQKMC-PMCHYTPCSA-N. The full InChI is InChI=1S/C37H37ClN8O6S/c1-19-20(2)53-37-31(19)33(22-8-10-24(38)11-9-22)41-25(34-44-43-21(3)46(34)37)16-29(48)39-14-5-15-40-30(49)18-52-27-7-4-6-23-17-45(36(51)32(23)27)26-12-13-28(47)42-35(26)50/h4,6-11,25-26H,5,12-18H2,1-3H3,(H,39,48)(H,40,49)(H,42,47,50)/t25-,26?/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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]acetamide has a molecular weight of 757.27 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propyl]acetamide is sourced from PubChem (CID 139356754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).