4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C42H32ClN9O4S — CID 139431682

About 4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 139431682) has the molecular formula C42H32ClN9O4S and a molecular weight of 794.30 g/mol. Its IUPAC name is 4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 139431682
• Molecular Formula: C42H32ClN9O4S
• Molecular Weight: 794.30 g/mol
• Exact Mass: 793.20
• IUPAC Name: 4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1c(C#Cc2cnn(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C42H32ClN9O4S/c1-23-33(57-42-36(23)38(28-11-13-29(43)14-12-28)45-20-34-49-48-24(2)51(34)42)16-10-27-19-46-50(22-27)21-26-8-6-25(7-9-26)18-44-31-5-3-4-30-37(31)41(56)52(40(30)55)32-15-17-35(53)47-39(32)54/h3-9,11-14,19,22,32,44H,15,17-18,20-21H2,1-2H3,(H,47,53,54)
• InChIKey: NWVVLBDCMPCMNU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.30
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 139431682) is 4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1c(C#Cc2cnn(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is NWVVLBDCMPCMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32ClN9O4S/c1-23-33(57-42-36(23)38(28-11-13-29(43)14-12-28)45-20-34-49-48-24(2)51(34)42)16-10-27-19-46-50(22-27)21-26-8-6-25(7-9-26)18-44-31-5-3-4-30-37(31)41(56)52(40(30)55)32-15-17-35(53)47-39(32)54/h3-9,11-14,19,22,32,44H,15,17-18,20-21H2,1-2H3,(H,47,53,54).

What are the key properties of 4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 794.30 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[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]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 139431682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).