2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]acetamide

C37H41ClN8O4S — CID 139363222

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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]acetamide (PubChem CID 139363222) has the molecular formula C37H41ClN8O4S and a molecular weight of 729.31 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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]acetamide
• PubChem CID: 139363222
• Molecular Formula: C37H41ClN8O4S
• Molecular Weight: 729.31 g/mol
• Exact Mass: 728.27
• 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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]acetamide
• SMILES: Cc1nnc2n1C1=C(C(c3ccc(Cl)cc3)=N[C@H]2CC(=O)NCCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C(C)C(C)S1
• InChI: InChI=1S/C37H41ClN8O4S/c1-20-21(2)51-37-32(20)33(23-10-12-24(38)13-11-23)41-28(34-44-43-22(3)46(34)37)18-31(48)40-17-6-4-5-16-39-27-9-7-8-25-26(27)19-45(36(25)50)29-14-15-30(47)42-35(29)49/h7-13,20-21,28-29,39H,4-6,14-19H2,1-3H3,(H,40,48)(H,42,47,49)/t20?,21?,28-,29?/m0/s1
• InChIKey: WPRIOMKCJNKOPA-OHFKCYQQSA-N
• XLogP: 5.27
• TPSA: 150.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.31
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]acetamide (CID 139363222) 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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]acetamide is Cc1nnc2n1C1=C(C(c3ccc(Cl)cc3)=N[C@H]2CC(=O)NCCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C(C)C(C)S1.

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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]acetamide?

The InChIKey is WPRIOMKCJNKOPA-OHFKCYQQSA-N. The full InChI is InChI=1S/C37H41ClN8O4S/c1-20-21(2)51-37-32(20)33(23-10-12-24(38)13-11-23)41-28(34-44-43-22(3)46(34)37)18-31(48)40-17-6-4-5-16-39-27-9-7-8-25-26(27)19-45(36(25)50)29-14-15-30(47)42-35(29)49/h7-13,20-21,28-29,39H,4-6,14-19H2,1-3H3,(H,40,48)(H,42,47,49)/t20?,21?,28-,29?/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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]acetamide has a molecular weight of 729.31 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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),7,10,12-tetraen-9-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]acetamide is sourced from PubChem (CID 139363222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).