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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]acetamide

C34H31ClN8O5S — CID 166142044

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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]acetamide (PubChem CID 166142044) has the molecular formula C34H31ClN8O5S and a molecular weight of 699.19 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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]acetamide
• PubChem CID: 166142044
• Molecular Formula: C34H31ClN8O5S
• Molecular Weight: 699.19 g/mol
• Exact Mass: 698.18
• 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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOc1cccc3cnn(C4CCC(=O)NC4=O)c(=O)c13)c1nnc(C)n1-2
• InChI: InChI=1S/C34H31ClN8O5S/c1-17-18(2)49-34-28(17)30(20-7-9-22(35)10-8-20)38-23(31-41-40-19(3)42(31)34)15-27(45)36-13-14-48-25-6-4-5-21-16-37-43(33(47)29(21)25)24-11-12-26(44)39-32(24)46/h4-10,16,23-24H,11-15H2,1-3H3,(H,36,45)(H,39,44,46)/t23-,24?/m0/s1
• InChIKey: AGUXLBGFWQYGAA-UXMRNZNESA-N
• XLogP: 4.07
• TPSA: 162.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.19
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]acetamide (CID 166142044) 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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOc1cccc3cnn(C4CCC(=O)NC4=O)c(=O)c13)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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]acetamide?

The InChIKey is AGUXLBGFWQYGAA-UXMRNZNESA-N. The full InChI is InChI=1S/C34H31ClN8O5S/c1-17-18(2)49-34-28(17)30(20-7-9-22(35)10-8-20)38-23(31-41-40-19(3)42(31)34)15-27(45)36-13-14-48-25-6-4-5-21-16-37-43(33(47)29(21)25)24-11-12-26(44)39-32(24)46/h4-10,16,23-24H,11-15H2,1-3H3,(H,36,45)(H,39,44,46)/t23-,24?/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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]acetamide has a molecular weight of 699.19 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]oxyethyl]acetamide is sourced from PubChem (CID 166142044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).