4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C41H38ClN11O3S — CID 142306044

About 4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 142306044) has the molecular formula C41H38ClN11O3S and a molecular weight of 800.35 g/mol. Its IUPAC name is 4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
• PubChem CID: 142306044
• Molecular Formula: C41H38ClN11O3S
• Molecular Weight: 800.35 g/mol
• Exact Mass: 799.26
• IUPAC Name: 4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
• SMILES: Cc1c(C#Cc2cnn(CCn3cnc(CNc4cccc5c4CN(C(C)CCC(=O)NC=O)C5=O)c3)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C41H38ClN11O3S/c1-25(7-14-37(55)46-24-54)52-22-33-32(40(52)56)5-4-6-34(33)43-18-31-21-50(23-45-31)15-16-51-20-28(17-47-51)8-13-35-26(2)38-39(29-9-11-30(42)12-10-29)44-19-36-49-48-27(3)53(36)41(38)57-35/h4-6,9-12,17,20-21,23-25,43H,7,14-16,18-19,22H2,1-3H3,(H,46,54,55)
• InChIKey: PRRKBUUBRIBINU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 157.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.35
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The IUPAC name of 4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 142306044) is 4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

What is the SMILES notation for 4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The canonical SMILES for 4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is Cc1c(C#Cc2cnn(CCn3cnc(CNc4cccc5c4CN(C(C)CCC(=O)NC=O)C5=O)c3)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The InChIKey is PRRKBUUBRIBINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38ClN11O3S/c1-25(7-14-37(55)46-24-54)52-22-33-32(40(52)56)5-4-6-34(33)43-18-31-21-50(23-45-31)15-16-51-20-28(17-47-51)8-13-35-26(2)38-39(29-9-11-30(42)12-10-29)44-19-36-49-48-27(3)53(36)41(38)57-35/h4-6,9-12,17,20-21,23-25,43H,7,14-16,18-19,22H2,1-3H3,(H,46,54,55).

What are the key properties of 4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 800.35 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[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]imidazol-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 142306044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).