4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C42H33ClN6O3S — CID 159711323

About 4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 159711323) has the molecular formula C42H33ClN6O3S and a molecular weight of 737.29 g/mol. Its IUPAC name is 4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 159711323
• Molecular Formula: C42H33ClN6O3S
• Molecular Weight: 737.29 g/mol
• Exact Mass: 736.20
• IUPAC Name: 4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: Cc1c(C#Cc2ccc(CCCC#Cc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)nc2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C42H33ClN6O3S/c1-25-37(53-42-39(25)40(29-13-15-30(43)16-14-29)45-23-38-47-46-26(2)49(38)42)20-12-27-11-17-31(44-22-27)9-5-3-4-7-28-8-6-10-33-34(28)24-48(41(33)52)35-19-18-32(50)21-36(35)51/h6,8,10-11,13-17,22,35H,3,5,9,18-19,21,23-24H2,1-2H3
• InChIKey: MYWJKQXZDSSGCT-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 110.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.29
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 159711323) is 4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is Cc1c(C#Cc2ccc(CCCC#Cc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)nc2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is MYWJKQXZDSSGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33ClN6O3S/c1-25-37(53-42-39(25)40(29-13-15-30(43)16-14-29)45-23-38-47-46-26(2)49(38)42)20-12-27-11-17-31(44-22-27)9-5-3-4-7-28-8-6-10-33-34(28)24-48(41(33)52)35-19-18-32(50)21-36(35)51/h6,8,10-11,13-17,22,35H,3,5,9,18-19,21,23-24H2,1-2H3.

What are the key properties of 4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 737.29 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[5-[5-[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]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159711323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).