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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]acetamide

C48H51ClN10O8S — CID 167060604

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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]acetamide (PubChem CID 167060604) has the molecular formula C48H51ClN10O8S and a molecular weight of 963.52 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-[4-[[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]acetamide
• PubChem CID: 167060604
• Molecular Formula: C48H51ClN10O8S
• Molecular Weight: 963.52 g/mol
• Exact Mass: 962.33
• 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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]acetamide
• SMILES: COc1cc(OCC(=O)NCCCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc(OC)c1/N=N/c1cccc2c1CN(CCC1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C48H51ClN10O8S/c1-26-27(2)68-48-42(26)43(29-11-14-31(49)15-12-29)52-36(45-57-54-28(3)59(45)48)23-40(61)50-18-6-7-19-51-41(62)25-67-32-21-37(65-4)44(38(22-32)66-5)56-55-35-10-8-9-33-34(35)24-58(47(33)64)20-17-30-13-16-39(60)53-46(30)63/h8-12,14-15,21-22,30,36H,6-7,13,16-20,23-25H2,1-5H3,(H,50,61)(H,51,62)(H,53,60,63)/b56-55+/t30?,36-/m0/s1
• InChIKey: KNMWGVCMFJQKFJ-GFKXXDJOSA-N
• XLogP: 7.11
• TPSA: 220.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.52
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[4-[[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]acetamide (CID 167060604) 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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]acetamide is COc1cc(OCC(=O)NCCCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc(OC)c1/N=N/c1cccc2c1CN(CCC1CCC(=O)NC1=O)C2=O.

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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]acetamide?

The InChIKey is KNMWGVCMFJQKFJ-GFKXXDJOSA-N. The full InChI is InChI=1S/C48H51ClN10O8S/c1-26-27(2)68-48-42(26)43(29-11-14-31(49)15-12-29)52-36(45-57-54-28(3)59(45)48)23-40(61)50-18-6-7-19-51-41(62)25-67-32-21-37(65-4)44(38(22-32)66-5)56-55-35-10-8-9-33-34(35)24-58(47(33)64)20-17-30-13-16-39(60)53-46(30)63/h8-12,14-15,21-22,30,36H,6-7,13,16-20,23-25H2,1-5H3,(H,50,61)(H,51,62)(H,53,60,63)/b56-55+/t30?,36-/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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]acetamide has a molecular weight of 963.52 g/mol, XLogP of 7.11, 18 rotatable bonds, 3 hydrogen bond donors, and 15 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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-1-oxo-3H-isoindol-4-yl]diazenyl]-3,5-dimethoxyphenoxy]acetyl]amino]butyl]acetamide is sourced from PubChem (CID 167060604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).