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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]acetamide

C44H45ClN8O5S — CID 153385090

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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]acetamide (PubChem CID 153385090) has the molecular formula C44H45ClN8O5S and a molecular weight of 833.41 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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]acetamide
• PubChem CID: 153385090
• Molecular Formula: C44H45ClN8O5S
• Molecular Weight: 833.41 g/mol
• Exact Mass: 832.29
• 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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNc1ccc3c4c(cccc14)C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
• InChI: InChI=1S/C44H45ClN8O5S/c1-24-25(2)59-44-37(24)39(27-13-15-28(45)16-14-27)48-33(40-51-50-26(3)52(40)44)23-36(55)47-22-9-7-5-4-6-8-21-46-32-18-17-31-38-29(32)11-10-12-30(38)42(57)53(43(31)58)34-19-20-35(54)49-41(34)56/h10-18,33-34,46H,4-9,19-23H2,1-3H3,(H,47,55)(H,49,54,56)/t33-,34?/m0/s1
• InChIKey: SGZSVHYNYWBTQV-CDRRMRQFSA-N
• XLogP: 7.31
• TPSA: 167.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.41
LogP ≤ 5	7.31
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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]acetamide (CID 153385090) 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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNc1ccc3c4c(cccc14)C(=O)N(C1CCC(=O)NC1=O)C3=O)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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]acetamide?

The InChIKey is SGZSVHYNYWBTQV-CDRRMRQFSA-N. The full InChI is InChI=1S/C44H45ClN8O5S/c1-24-25(2)59-44-37(24)39(27-13-15-28(45)16-14-27)48-33(40-51-50-26(3)52(40)44)23-36(55)47-22-9-7-5-4-6-8-21-46-32-18-17-31-38-29(32)11-10-12-30(38)42(57)53(43(31)58)34-19-20-35(54)49-41(34)56/h10-18,33-34,46H,4-9,19-23H2,1-3H3,(H,47,55)(H,49,54,56)/t33-,34?/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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]acetamide has a molecular weight of 833.41 g/mol, XLogP of 7.31, 14 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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]octyl]acetamide is sourced from PubChem (CID 153385090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).