3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C38H39ClN8O4S2 — CID 155783499

About 3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155783499) has the molecular formula C38H39ClN8O4S2 and a molecular weight of 771.37 g/mol. Its IUPAC name is 3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155783499
• Molecular Formula: C38H39ClN8O4S2
• Molecular Weight: 771.37 g/mol
• Exact Mass: 770.22
• IUPAC Name: 3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(CCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C38H39ClN8O4S2/c1-21-22(2)53-38-33(21)34(24-7-9-25(39)10-8-24)40-28(35-43-42-23(3)47(35)38)19-32(49)45-15-13-44(14-16-45)17-18-52-30-6-4-5-26-27(30)20-46(37(26)51)29-11-12-31(48)41-36(29)50/h4-10,28-29H,11-20H2,1-3H3,(H,41,48,50)/t28-,29?/m0/s1
• InChIKey: TZPFYVRZKIJQFI-XLTVJXRZSA-N
• XLogP: 4.89
• TPSA: 133.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.37
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155783499) is 3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(CCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2.

What is the InChIKey of 3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is TZPFYVRZKIJQFI-XLTVJXRZSA-N. The full InChI is InChI=1S/C38H39ClN8O4S2/c1-21-22(2)53-38-33(21)34(24-7-9-25(39)10-8-24)40-28(35-43-42-23(3)47(35)38)19-32(49)45-15-13-44(14-16-45)17-18-52-30-6-4-5-26-27(30)20-46(37(26)51)29-11-12-31(48)41-36(29)50/h4-10,28-29H,11-20H2,1-3H3,(H,41,48,50)/t28-,29?/m0/s1.

What are the key properties of 3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 771.37 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[4-[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]acetyl]piperazin-1-yl]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155783499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).