4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C42H37ClN6O4S — CID 149389600

About 4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 149389600) has the molecular formula C42H37ClN6O4S and a molecular weight of 757.32 g/mol. Its IUPAC name is 4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 149389600
• Molecular Formula: C42H37ClN6O4S
• Molecular Weight: 757.32 g/mol
• Exact Mass: 756.23
• IUPAC Name: 4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: Cc1c(C#Cc2ccc(OCCCCc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C42H37ClN6O4S/c1-24-37(54-42-38(24)39(28-10-12-29(43)13-11-28)45-25(2)40-47-46-26(3)49(40)42)19-15-30-14-17-32(22-44-30)53-20-5-4-7-27-8-6-9-33-34(27)23-48(41(33)52)35-18-16-31(50)21-36(35)51/h6,8-14,17,22,25,35H,4-5,7,16,18,20-21,23H2,1-3H3/t25-,35?/m0/s1
• InChIKey: YNGLXQQQJGUIBP-LLIHCOLESA-N
• XLogP: 7.35
• TPSA: 119.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.32
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 149389600) is 4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is Cc1c(C#Cc2ccc(OCCCCc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of 4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is YNGLXQQQJGUIBP-LLIHCOLESA-N. The full InChI is InChI=1S/C42H37ClN6O4S/c1-24-37(54-42-38(24)39(28-10-12-29(43)13-11-28)45-25(2)40-47-46-26(3)49(40)42)19-15-30-14-17-32(22-44-30)53-20-5-4-7-27-8-6-9-33-34(27)23-48(41(33)52)35-18-16-31(50)21-36(35)51/h6,8-14,17,22,25,35H,4-5,7,16,18,20-21,23H2,1-3H3/t25-,35?/m0/s1.

What are the key properties of 4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 757.32 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[4-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-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]butyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 149389600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).