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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone

C42H44ClN7O4S — CID 155191718

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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone

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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 155191718) has the molecular formula C42H44ClN7O4S and a molecular weight of 778.38 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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone.

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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 155191718
• Molecular Formula: C42H44ClN7O4S
• Molecular Weight: 778.38 g/mol
• Exact Mass: 777.29
• 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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone
• SMILES: CCCc1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C42H44ClN7O4S/c1-5-6-29-18-33(36(52)20-35(29)51)41(54)49-22-30-8-7-27(17-31(30)23-49)21-47-13-15-48(16-14-47)37(53)19-34-40-46-45-26(4)50(40)42-38(24(2)25(3)55-42)39(44-34)28-9-11-32(43)12-10-28/h7-12,17-18,20,34,51-52H,5-6,13-16,19,21-23H2,1-4H3/t34-/m0/s1
• InChIKey: MVOXOZHKSUYMRF-UMSFTDKQSA-N
• XLogP: 7.05
• TPSA: 127.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.38
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone?

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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone (CID 155191718) 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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone.

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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone?

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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone is CCCc1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)CC4)cc3C2)c(O)cc1O.

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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone?

The InChIKey is MVOXOZHKSUYMRF-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H44ClN7O4S/c1-5-6-29-18-33(36(52)20-35(29)51)41(54)49-22-30-8-7-27(17-31(30)23-49)21-47-13-15-48(16-14-47)37(53)19-34-40-46-45-26(4)50(40)42-38(24(2)25(3)55-42)39(44-34)28-9-11-32(43)12-10-28/h7-12,17-18,20,34,51-52H,5-6,13-16,19,21-23H2,1-4H3/t34-/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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone?

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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 778.38 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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]-1-[4-[[2-(2,4-dihydroxy-5-propylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155191718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).