2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide

C101H104Cl2N18O12S2 — CID 165089739

About 2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide

2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide (PubChem CID 165089739) has the molecular formula C101H104Cl2N18O12S2 and a molecular weight of 1897.10 g/mol. Its IUPAC name is 2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide.

Molecular Properties

• Compound Name: 2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide
• PubChem CID: 165089739
• Molecular Formula: C101H104Cl2N18O12S2
• Molecular Weight: 1897.10 g/mol
• Exact Mass: 1894.69
• IUPAC Name: 2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide
• SMILES: Cc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2ccccc2c1OCC(=O)CCCCCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCCC(=O)COc1c(C(C)C)cc(/N=N/c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc1C(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C51H56ClN9O6S.C50H48ClN9O6S/c1-27(2)37-22-34(57-58-40-14-11-13-36-39(40)25-60(50(36)66)42-19-20-43(63)55-49(42)65)23-38(28(3)4)47(37)67-26-35(62)12-9-8-10-21-53-44(64)24-41-48-59-56-31(7)61(48)51-45(29(5)30(6)68-51)46(54-41)32-15-17-33(52)18-16-32;1-27-23-39(57-56-38-15-10-14-36-37(38)25-59(49(36)65)41-20-21-42(62)54-48(41)64)34-12-7-8-13-35(34)46(27)66-26-33(61)11-6-5-9-22-52-43(63)24-40-47-58-55-30(4)60(47)50-44(28(2)29(3)67-50)45(53-40)31-16-18-32(51)19-17-31/h11,13-18,22-23,27-28,41-42H,8-10,12,19-21,24-26H2,1-7H3,(H,53,64)(H,55,63,65);7-8,10,12-19,23,40-41H,5-6,9,11,20-22,24-26H2,1-4H3,(H,52,63)(H,54,62,64)/b58-57+;57-56+
• InChIKey: WMNSZHUHGRPBFO-GZHCXAQKSA-N
• XLogP: 19.09
• TPSA: 379.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.10
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

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-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide?

The IUPAC name of 2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide (CID 165089739) is 2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide.

What is the SMILES notation for 2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide?

The canonical SMILES for 2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide is Cc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2ccccc2c1OCC(=O)CCCCCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCCC(=O)COc1c(C(C)C)cc(/N=N/c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc1C(C)C)c1nnc(C)n1-2.

What is the InChIKey of 2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide?

The InChIKey is WMNSZHUHGRPBFO-GZHCXAQKSA-N. The full InChI is InChI=1S/C51H56ClN9O6S.C50H48ClN9O6S/c1-27(2)37-22-34(57-58-40-14-11-13-36-39(40)25-60(50(36)66)42-19-20-43(63)55-49(42)65)23-38(28(3)4)47(37)67-26-35(62)12-9-8-10-21-53-44(64)24-41-48-59-56-31(7)61(48)51-45(29(5)30(6)68-51)46(54-41)32-15-17-33(52)18-16-32;1-27-23-39(57-56-38-15-10-14-36-37(38)25-59(49(36)65)41-20-21-42(62)54-48(41)64)34-12-7-8-13-35(34)46(27)66-26-33(61)11-6-5-9-22-52-43(63)24-40-47-58-55-30(4)60(47)50-44(28(2)29(3)67-50)45(53-40)31-16-18-32(51)19-17-31/h11,13-18,22-23,27-28,41-42H,8-10,12,19-21,24-26H2,1-7H3,(H,53,64)(H,55,63,65);7-8,10,12-19,23,40-41H,5-6,9,11,20-22,24-26H2,1-4H3,(H,52,63)(H,54,62,64)/b58-57+;57-56+.

What are the key properties of 2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide?

2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide has a molecular weight of 1897.10 g/mol, XLogP of 19.09, 32 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-di(propan-2-yl)phenoxy]-6-oxoheptyl]acetamide;2-[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-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methylnaphthalen-1-yl]oxy-6-oxoheptyl]acetamide is sourced from PubChem (CID 165089739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).