N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide

C39H41ClN10O5S — CID 155033633

About N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide

N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide (PubChem CID 155033633) has the molecular formula C39H41ClN10O5S and a molecular weight of 797.34 g/mol. Its IUPAC name is N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide.

Molecular Properties

• Compound Name: N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide
• PubChem CID: 155033633
• Molecular Formula: C39H41ClN10O5S
• Molecular Weight: 797.34 g/mol
• Exact Mass: 796.27
• IUPAC Name: N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(NC(=O)CCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C39H41ClN10O5S/c1-21-22(2)56-39-34(21)35(24-7-9-25(40)10-8-24)42-29(36-45-44-23(3)50(36)39)19-33(53)47-15-17-48(18-16-47)46-32(52)13-14-41-28-6-4-5-26-27(28)20-49(38(26)55)30-11-12-31(51)43-37(30)54/h4-10,29-30,41H,11-20H2,1-3H3,(H,46,52)(H,43,51,54)/t29-,30?/m0/s1
• InChIKey: HEZCTVPQYDRVST-UFXYQILXSA-N
• XLogP: 3.63
• TPSA: 174.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.34
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide?

The IUPAC name of N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide (CID 155033633) is N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide.

What is the SMILES notation for N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide?

The canonical SMILES for N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(NC(=O)CCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2.

What is the InChIKey of N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide?

The InChIKey is HEZCTVPQYDRVST-UFXYQILXSA-N. The full InChI is InChI=1S/C39H41ClN10O5S/c1-21-22(2)56-39-34(21)35(24-7-9-25(40)10-8-24)42-29(36-45-44-23(3)50(36)39)19-33(53)47-15-17-48(18-16-47)46-32(52)13-14-41-28-6-4-5-26-27(28)20-49(38(26)55)30-11-12-31(51)43-37(30)54/h4-10,29-30,41H,11-20H2,1-3H3,(H,46,52)(H,43,51,54)/t29-,30?/m0/s1.

What are the key properties of N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide?

N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide has a molecular weight of 797.34 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanamide is sourced from PubChem (CID 155033633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).