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-methoxy-6-methylphenoxy]-6-oxoheptyl]acetamide

C47H48ClN9O7S — CID 165075952

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-methoxy-6-methylphenoxy]-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-methoxy-6-methylphenoxy]-6-oxoheptyl]acetamide (PubChem CID 165075952) has the molecular formula C47H48ClN9O7S and a molecular weight of 918.48 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-methoxy-6-methylphenoxy]-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-methoxy-6-methylphenoxy]-6-oxoheptyl]acetamide
• PubChem CID: 165075952
• Molecular Formula: C47H48ClN9O7S
• Molecular Weight: 918.48 g/mol
• Exact Mass: 917.31
• 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-methoxy-6-methylphenoxy]-6-oxoheptyl]acetamide
• SMILES: COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(C)c1OCC(=O)CCCCCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C47H48ClN9O7S/c1-25-20-31(53-54-35-12-9-11-33-34(35)23-56(46(33)62)37-17-18-39(59)51-45(37)61)21-38(63-5)43(25)64-24-32(58)10-7-6-8-19-49-40(60)22-36-44-55-52-28(4)57(44)47-41(26(2)27(3)65-47)42(50-36)29-13-15-30(48)16-14-29/h9,11-16,20-21,36-37H,6-8,10,17-19,22-24H2,1-5H3,(H,49,60)(H,51,59,61)/b54-53+
• InChIKey: UHNZILCGQYPFSQ-DBFBYELTSA-N
• XLogP: 8.01
• TPSA: 198.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.48
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-methoxy-6-methylphenoxy]-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-methoxy-6-methylphenoxy]-6-oxoheptyl]acetamide (CID 165075952) 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-methoxy-6-methylphenoxy]-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-methoxy-6-methylphenoxy]-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-methoxy-6-methylphenoxy]-6-oxoheptyl]acetamide is COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(C)c1OCC(=O)CCCCCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

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-methoxy-6-methylphenoxy]-6-oxoheptyl]acetamide?

The InChIKey is UHNZILCGQYPFSQ-DBFBYELTSA-N. The full InChI is InChI=1S/C47H48ClN9O7S/c1-25-20-31(53-54-35-12-9-11-33-34(35)23-56(46(33)62)37-17-18-39(59)51-45(37)61)21-38(63-5)43(25)64-24-32(58)10-7-6-8-19-49-40(60)22-36-44-55-52-28(4)57(44)47-41(26(2)27(3)65-47)42(50-36)29-13-15-30(48)16-14-29/h9,11-16,20-21,36-37H,6-8,10,17-19,22-24H2,1-5H3,(H,49,60)(H,51,59,61)/b54-53+.

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-methoxy-6-methylphenoxy]-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-methoxy-6-methylphenoxy]-6-oxoheptyl]acetamide has a molecular weight of 918.48 g/mol, XLogP of 8.01, 16 rotatable bonds, 2 hydrogen bond donors, and 14 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-methoxy-6-methylphenoxy]-6-oxoheptyl]acetamide is sourced from PubChem (CID 165075952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).