4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C41H36ClN9O5S — CID 139431584

About 4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 139431584) has the molecular formula C41H36ClN9O5S and a molecular weight of 802.32 g/mol. Its IUPAC name is 4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 139431584
• Molecular Formula: C41H36ClN9O5S
• Molecular Weight: 802.32 g/mol
• Exact Mass: 801.22
• IUPAC Name: 4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1c(C#Cc2cnn(CCN3CCC(Oc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C41H36ClN9O5S/c1-23-32(57-41-35(23)37(26-7-9-27(42)10-8-26)43-21-33-47-46-24(2)50(33)41)12-6-25-20-44-49(22-25)19-18-48-16-14-28(15-17-48)56-31-5-3-4-29-36(31)40(55)51(39(29)54)30-11-13-34(52)45-38(30)53/h3-5,7-10,20,22,28,30H,11,13-19,21H2,1-2H3,(H,45,52,53)
• InChIKey: NAVMTIRBPLERAP-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 156.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.32
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 139431584) is 4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1c(C#Cc2cnn(CCN3CCC(Oc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is NAVMTIRBPLERAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36ClN9O5S/c1-23-32(57-41-35(23)37(26-7-9-27(42)10-8-26)43-21-33-47-46-24(2)50(33)41)12-6-25-20-44-49(22-25)19-18-48-16-14-28(15-17-48)56-31-5-3-4-29-36(31)40(55)51(39(29)54)30-11-13-34(52)45-38(30)53/h3-5,7-10,20,22,28,30H,11,13-19,21H2,1-2H3,(H,45,52,53).

What are the key properties of 4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 802.32 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 139431584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).