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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]acetamide

C38H37ClN6O5S — CID 164987461

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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]acetamide (PubChem CID 164987461) has the molecular formula C38H37ClN6O5S and a molecular weight of 725.27 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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]acetamide
• PubChem CID: 164987461
• Molecular Formula: C38H37ClN6O5S
• Molecular Weight: 725.27 g/mol
• Exact Mass: 724.22
• 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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]acetamide
• SMILES: C=C1CCC(N2C(=O)c3cccc(OCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3C2=O)C(=O)C1
• InChI: InChI=1S/C38H37ClN6O5S/c1-20-10-15-28(29(46)18-20)45-36(48)26-8-7-9-30(33(26)37(45)49)50-17-6-5-16-40-31(47)19-27-35-43-42-23(4)44(35)38-32(21(2)22(3)51-38)34(41-27)24-11-13-25(39)14-12-24/h7-9,11-14,27-28H,1,5-6,10,15-19H2,2-4H3,(H,40,47)/t27-,28?/m0/s1
• InChIKey: ZLWNNOPFZMILQQ-MBMZGMDYSA-N
• XLogP: 6.44
• TPSA: 135.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.27
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]acetamide (CID 164987461) 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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]acetamide is C=C1CCC(N2C(=O)c3cccc(OCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3C2=O)C(=O)C1.

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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]acetamide?

The InChIKey is ZLWNNOPFZMILQQ-MBMZGMDYSA-N. The full InChI is InChI=1S/C38H37ClN6O5S/c1-20-10-15-28(29(46)18-20)45-36(48)26-8-7-9-30(33(26)37(45)49)50-17-6-5-16-40-31(47)19-27-35-43-42-23(4)44(35)38-32(21(2)22(3)51-38)34(41-27)24-11-13-25(39)14-12-24/h7-9,11-14,27-28H,1,5-6,10,15-19H2,2-4H3,(H,40,47)/t27-,28?/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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]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-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]acetamide has a molecular weight of 725.27 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 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]-N-[4-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxybutyl]acetamide is sourced from PubChem (CID 164987461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).