4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C40H39ClN8O3S — CID 155419338

About 4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 155419338) has the molecular formula C40H39ClN8O3S and a molecular weight of 747.33 g/mol. Its IUPAC name is 4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 155419338
• Molecular Formula: C40H39ClN8O3S
• Molecular Weight: 747.33 g/mol
• Exact Mass: 746.26
• IUPAC Name: 4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)N1Cc2c(CCCCCn3cc(C#Cc4sc5c(c4C)C(c4ccc(Cl)cc4)=NCc4nnc(C)n4-5)cn3)cccc2C1=O
• InChI: InChI=1S/C40H39ClN8O3S/c1-25-34(53-40-37(25)38(29-12-14-30(41)15-13-29)43-21-35-46-45-26(2)49(35)40)17-11-27-20-44-47(22-27)19-6-4-5-8-28-9-7-10-32-33(28)23-48(39(32)52)31(24-50)16-18-36(51)42-3/h7,9-10,12-15,20,22,24,31H,4-6,8,16,18-19,21,23H2,1-3H3,(H,42,51)
• InChIKey: LRRVFOXREPOJND-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.33
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 155419338) is 4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1Cc2c(CCCCCn3cc(C#Cc4sc5c(c4C)C(c4ccc(Cl)cc4)=NCc4nnc(C)n4-5)cn3)cccc2C1=O.

What is the InChIKey of 4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is LRRVFOXREPOJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClN8O3S/c1-25-34(53-40-37(25)38(29-12-14-30(41)15-13-29)43-21-35-46-45-26(2)49(35)40)17-11-27-20-44-47(22-27)19-6-4-5-8-28-9-7-10-32-33(28)23-48(39(32)52)31(24-50)16-18-36(51)42-3/h7,9-10,12-15,20,22,24,31H,4-6,8,16,18-19,21,23H2,1-3H3,(H,42,51).

What are the key properties of 4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 747.33 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[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]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 155419338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).