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-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]octyl]acetamide

C44H54ClN9O4S — CID 155213545

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-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]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-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]octyl]acetamide (PubChem CID 155213545) has the molecular formula C44H54ClN9O4S and a molecular weight of 840.49 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-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]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-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]octyl]acetamide
• PubChem CID: 155213545
• Molecular Formula: C44H54ClN9O4S
• Molecular Weight: 840.49 g/mol
• Exact Mass: 839.37
• 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-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]octyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCN1CCN(c3ccc(CC(=O)NC4CCC(=O)NC4=O)cc3)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C44H54ClN9O4S/c1-28-29(2)59-44-40(28)41(32-12-14-33(45)15-13-32)48-36(42-51-50-30(3)54(42)44)27-38(56)46-20-8-6-4-5-7-9-21-52-22-24-53(25-23-52)34-16-10-31(11-17-34)26-39(57)47-35-18-19-37(55)49-43(35)58/h10-17,35-36H,4-9,18-27H2,1-3H3,(H,46,56)(H,47,57)(H,49,55,58)/t35?,36-/m0/s1
• InChIKey: STPRKPYWGOUTEZ-UHBYFKDRSA-N
• XLogP: 5.93
• TPSA: 153.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.49
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]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-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]octyl]acetamide (CID 155213545) 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-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]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-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]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-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]octyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCN1CCN(c3ccc(CC(=O)NC4CCC(=O)NC4=O)cc3)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-[8-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]octyl]acetamide?

The InChIKey is STPRKPYWGOUTEZ-UHBYFKDRSA-N. The full InChI is InChI=1S/C44H54ClN9O4S/c1-28-29(2)59-44-40(28)41(32-12-14-33(45)15-13-32)48-36(42-51-50-30(3)54(42)44)27-38(56)46-20-8-6-4-5-7-9-21-52-22-24-53(25-23-52)34-16-10-31(11-17-34)26-39(57)47-35-18-19-37(55)49-43(35)58/h10-17,35-36H,4-9,18-27H2,1-3H3,(H,46,56)(H,47,57)(H,49,55,58)/t35?,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-[8-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]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-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]octyl]acetamide has a molecular weight of 840.49 g/mol, XLogP of 5.93, 16 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-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]octyl]acetamide is sourced from PubChem (CID 155213545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).