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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]acetamide

C38H41ClN10O6S — CID 166878901

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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]acetamide (PubChem CID 166878901) has the molecular formula C38H41ClN10O6S and a molecular weight of 801.33 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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]acetamide
• PubChem CID: 166878901
• Molecular Formula: C38H41ClN10O6S
• Molecular Weight: 801.33 g/mol
• Exact Mass: 800.26
• 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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NN1CCN(C(=O)CNc3cccc4c3C(O)N(C3CCC(=O)NC3O)C4=O)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C38H41ClN10O6S/c1-19-20(2)56-38-31(19)33(22-7-9-23(39)10-8-22)41-26(34-44-43-21(3)48(34)38)17-29(51)45-47-15-13-46(14-16-47)30(52)18-40-25-6-4-5-24-32(25)37(55)49(36(24)54)27-11-12-28(50)42-35(27)53/h4-10,26-27,35,37,40,53,55H,11-18H2,1-3H3,(H,42,50)(H,45,51)/t26-,27?,35?,37?/m0/s1
• InChIKey: VTHIQPLGJGHXRD-LDHCVKNLSA-N
• XLogP: 2.52
• TPSA: 197.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.33
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]acetamide (CID 166878901) 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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NN1CCN(C(=O)CNc3cccc4c3C(O)N(C3CCC(=O)NC3O)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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]acetamide?

The InChIKey is VTHIQPLGJGHXRD-LDHCVKNLSA-N. The full InChI is InChI=1S/C38H41ClN10O6S/c1-19-20(2)56-38-31(19)33(22-7-9-23(39)10-8-22)41-26(34-44-43-21(3)48(34)38)17-29(51)45-47-15-13-46(14-16-47)30(52)18-40-25-6-4-5-24-32(25)37(55)49(36(24)54)27-11-12-28(50)42-35(27)53/h4-10,26-27,35,37,40,53,55H,11-18H2,1-3H3,(H,42,50)(H,45,51)/t26-,27?,35?,37?/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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]acetamide has a molecular weight of 801.33 g/mol, XLogP of 2.52, 8 rotatable bonds, 5 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-[4-[2-[[3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 166878901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).