4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C41H34ClN7O4S — CID 163563490

About 4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 163563490) has the molecular formula C41H34ClN7O4S and a molecular weight of 756.29 g/mol. Its IUPAC name is 4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 163563490
• Molecular Formula: C41H34ClN7O4S
• Molecular Weight: 756.29 g/mol
• Exact Mass: 755.21
• IUPAC Name: 4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)N1Cc2c(C#CCCOc3ccc(C#Cc4sc5c(c4C)C(c4ccc(Cl)cc4)=NCc4nnc(C)n4-5)nc3)cccc2C1=O
• InChI: InChI=1S/C41H34ClN7O4S/c1-25-35(54-41-38(25)39(28-10-12-29(42)13-11-28)45-22-36-47-46-26(2)49(36)41)18-15-30-14-17-32(21-44-30)53-20-5-4-7-27-8-6-9-33-34(27)23-48(40(33)52)31(24-50)16-19-37(51)43-3/h6,8-14,17,21,24,31H,5,16,19-20,22-23H2,1-3H3,(H,43,51)
• InChIKey: FTGGXQVFPPUHAT-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 131.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.29
LogP ≤ 5	5.61
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-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 163563490) is 4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1Cc2c(C#CCCOc3ccc(C#Cc4sc5c(c4C)C(c4ccc(Cl)cc4)=NCc4nnc(C)n4-5)nc3)cccc2C1=O.

What is the InChIKey of 4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is FTGGXQVFPPUHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34ClN7O4S/c1-25-35(54-41-38(25)39(28-10-12-29(42)13-11-28)45-22-36-47-46-26(2)49(36)41)18-15-30-14-17-32(21-44-30)53-20-5-4-7-27-8-6-9-33-34(27)23-48(40(33)52)31(24-50)16-19-37(51)43-3/h6,8-14,17,21,24,31H,5,16,19-20,22-23H2,1-3H3,(H,43,51).

What are the key properties of 4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 756.29 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[4-[[6-[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]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 163563490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).