4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C40H37ClN8O2S — CID 139439884

About 4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 139439884) has the molecular formula C40H37ClN8O2S and a molecular weight of 729.31 g/mol. Its IUPAC name is 4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 139439884
• Molecular Formula: C40H37ClN8O2S
• Molecular Weight: 729.31 g/mol
• Exact Mass: 728.24
• IUPAC Name: 4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: Cc1c(C#Cc2cnn(CCC/C=C/c3cccc4c3CN(C3CCC(C)NC3=O)C4=O)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C40H37ClN8O2S/c1-24-11-17-33(38(50)44-24)48-23-32-28(9-7-10-31(32)39(48)51)8-5-4-6-19-47-22-27(20-43-47)12-18-34-25(2)36-37(29-13-15-30(41)16-14-29)42-21-35-46-45-26(3)49(35)40(36)52-34/h5,7-10,13-16,20,22,24,33H,4,6,11,17,19,21,23H2,1-3H3,(H,44,50)/b8-5+
• InChIKey: SJZJLZIYHHKNMG-VMPITWQZSA-N
• XLogP: 6.66
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.31
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 139439884) is 4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one is Cc1c(C#Cc2cnn(CCC/C=C/c3cccc4c3CN(C3CCC(C)NC3=O)C4=O)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is SJZJLZIYHHKNMG-VMPITWQZSA-N. The full InChI is InChI=1S/C40H37ClN8O2S/c1-24-11-17-33(38(50)44-24)48-23-32-28(9-7-10-31(32)39(48)51)8-5-4-6-19-47-22-27(20-43-47)12-18-34-25(2)36-37(29-13-15-30(41)16-14-29)42-21-35-46-45-26(3)49(35)40(36)52-34/h5,7-10,13-16,20,22,24,33H,4,6,11,17,19,21,23H2,1-3H3,(H,44,50)/b8-5+.

What are the key properties of 4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 729.31 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-5-[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]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 139439884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).