2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide

C43H43ClN6O6S — CID 155579575

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide (PubChem CID 155579575) has the molecular formula C43H43ClN6O6S and a molecular weight of 807.37 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide
• PubChem CID: 155579575
• Molecular Formula: C43H43ClN6O6S
• Molecular Weight: 807.37 g/mol
• Exact Mass: 806.27
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCCCCCCc1cccc(Oc3cccc4c3C(=O)NC(=O)C4=O)c1)c1nnc(C)n1-2
• InChI: InChI=1S/C43H43ClN6O6S/c1-25-26(2)57-43-36(25)38(29-16-18-30(44)19-17-29)46-33(40-49-48-27(3)50(40)43)24-35(51)45-20-22-55-21-8-6-4-5-7-11-28-12-9-13-31(23-28)56-34-15-10-14-32-37(34)41(53)47-42(54)39(32)52/h9-10,12-19,23,33H,4-8,11,20-22,24H2,1-3H3,(H,45,51)(H,47,53,54)/t33-/m0/s1
• InChIKey: DSMOEZWDLDGUPY-XIFFEERXSA-N
• XLogP: 7.76
• TPSA: 153.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.37
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide (CID 155579575) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCCCCCCc1cccc(Oc3cccc4c3C(=O)NC(=O)C4=O)c1)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide?

The InChIKey is DSMOEZWDLDGUPY-XIFFEERXSA-N. The full InChI is InChI=1S/C43H43ClN6O6S/c1-25-26(2)57-43-36(25)38(29-16-18-30(44)19-17-29)46-33(40-49-48-27(3)50(40)43)24-35(51)45-20-22-55-21-8-6-4-5-7-11-28-12-9-13-31(23-28)56-34-15-10-14-32-37(34)41(53)47-42(54)39(32)52/h9-10,12-19,23,33H,4-8,11,20-22,24H2,1-3H3,(H,45,51)(H,47,53,54)/t33-/m0/s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide?

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide has a molecular weight of 807.37 g/mol, XLogP of 7.76, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[7-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]heptoxy]ethyl]acetamide is sourced from PubChem (CID 155579575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).