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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]acetamide

C42H46ClN11O6S — CID 170209414

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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 170209414) has the molecular formula C42H46ClN11O6S and a molecular weight of 868.42 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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 170209414
• Molecular Formula: C42H46ClN11O6S
• Molecular Weight: 868.42 g/mol
• Exact Mass: 867.30
• 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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCN1C=C(CCc3cccc4c(=O)n(C5CCC(=O)NC5=O)ncc34)NN1)c1nnc(C)n1-2
• InChI: InChI=1S/C42H46ClN11O6S/c1-24-25(2)61-42-37(24)38(28-7-10-29(43)11-8-28)46-33(39-50-48-26(3)53(39)42)21-36(56)44-15-17-59-19-20-60-18-16-52-23-30(49-51-52)12-9-27-5-4-6-31-32(27)22-45-54(41(31)58)34-13-14-35(55)47-40(34)57/h4-8,10-11,22-23,33-34,49,51H,9,12-21H2,1-3H3,(H,44,56)(H,47,55,57)/t33-,34?/m0/s1
• InChIKey: GYCMYELMMKLJSZ-CDRRMRQFSA-N
• XLogP: 3.83
• TPSA: 198.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.42
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]acetamide (CID 170209414) 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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCN1C=C(CCc3cccc4c(=O)n(C5CCC(=O)NC5=O)ncc34)NN1)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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is GYCMYELMMKLJSZ-CDRRMRQFSA-N. The full InChI is InChI=1S/C42H46ClN11O6S/c1-24-25(2)61-42-37(24)38(28-7-10-29(43)11-8-28)46-33(39-50-48-26(3)53(39)42)21-36(56)44-15-17-59-19-20-60-18-16-52-23-30(49-51-52)12-9-27-5-4-6-31-32(27)22-45-54(41(31)58)34-13-14-35(55)47-40(34)57/h4-8,10-11,22-23,33-34,49,51H,9,12-21H2,1-3H3,(H,44,56)(H,47,55,57)/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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 868.42 g/mol, XLogP of 3.83, 16 rotatable bonds, 4 hydrogen bond donors, and 16 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-[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]ethyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 170209414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).