4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

C44H38ClN7O4S — CID 159532963

About 4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (PubChem CID 159532963) has the molecular formula C44H38ClN7O4S and a molecular weight of 796.35 g/mol. Its IUPAC name is 4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
• PubChem CID: 159532963
• Molecular Formula: C44H38ClN7O4S
• Molecular Weight: 796.35 g/mol
• Exact Mass: 795.24
• IUPAC Name: 4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
• SMILES: Cc1c(C#Cc2ccc(CN3CC(CCc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)C3)cn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C44H38ClN7O4S/c1-24-37(57-44-38(24)40(30-10-12-31(45)13-11-30)47-25(2)41-49-48-26(3)51(41)44)18-15-32-14-8-27(20-46-32)21-50-22-28(23-50)7-9-29-5-4-6-34-39(29)43(56)52(42(34)55)35-17-16-33(53)19-36(35)54/h4-6,8,10-14,20,25,28,35H,7,9,16-17,19,21-23H2,1-3H3/t25-,35?/m0/s1
• InChIKey: MDFQNWHOBRZBRJ-LLIHCOLESA-N
• XLogP: 6.66
• TPSA: 130.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.35
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (CID 159532963) is 4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is Cc1c(C#Cc2ccc(CN3CC(CCc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)C3)cn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of 4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

The InChIKey is MDFQNWHOBRZBRJ-LLIHCOLESA-N. The full InChI is InChI=1S/C44H38ClN7O4S/c1-24-37(57-44-38(24)40(30-10-12-31(45)13-11-30)47-25(2)41-49-48-26(3)51(41)44)18-15-32-14-8-27(20-46-32)21-50-22-28(23-50)7-9-29-5-4-6-34-39(29)43(56)52(42(34)55)35-17-16-33(53)19-36(35)54/h4-6,8,10-14,20,25,28,35H,7,9,16-17,19,21-23H2,1-3H3/t25-,35?/m0/s1.

What are the key properties of 4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione has a molecular weight of 796.35 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is sourced from PubChem (CID 159532963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).