N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide

C39H36ClN7O6S — CID 155579632

About N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide

N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide (PubChem CID 155579632) has the molecular formula C39H36ClN7O6S and a molecular weight of 766.28 g/mol. Its IUPAC name is N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide
• PubChem CID: 155579632
• Molecular Formula: C39H36ClN7O6S
• Molecular Weight: 766.28 g/mol
• Exact Mass: 765.21
• IUPAC Name: N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCNC(=O)c1ccc(Oc3cccc4c3C(=O)NC(=O)C4)cc1)c1nnc(C)n1-2
• InChI: InChI=1S/C39H36ClN7O6S/c1-21-22(2)54-39-33(21)35(24-7-11-27(40)12-8-24)43-29(36-46-45-23(3)47(36)39)20-31(48)41-15-17-52-18-16-42-37(50)25-9-13-28(14-10-25)53-30-6-4-5-26-19-32(49)44-38(51)34(26)30/h4-14,29H,15-20H2,1-3H3,(H,41,48)(H,42,50)(H,44,49,51)/t29-/m0/s1
• InChIKey: YKCDWJIPIWEZIM-LJAQVGFWSA-N
• XLogP: 5.36
• TPSA: 165.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.28
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide?

The IUPAC name of N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide (CID 155579632) is N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide.

What is the SMILES notation for N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide?

The canonical SMILES for N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCNC(=O)c1ccc(Oc3cccc4c3C(=O)NC(=O)C4)cc1)c1nnc(C)n1-2.

What is the InChIKey of N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide?

The InChIKey is YKCDWJIPIWEZIM-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H36ClN7O6S/c1-21-22(2)54-39-33(21)35(24-7-11-27(40)12-8-24)43-29(36-46-45-23(3)47(36)39)20-31(48)41-15-17-52-18-16-42-37(50)25-9-13-28(14-10-25)53-30-6-4-5-26-19-32(49)44-38(51)34(26)30/h4-14,29H,15-20H2,1-3H3,(H,41,48)(H,42,50)(H,44,49,51)/t29-/m0/s1.

What are the key properties of N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide?

N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide has a molecular weight of 766.28 g/mol, XLogP of 5.36, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[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]acetyl]amino]ethoxy]ethyl]-4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]benzamide is sourced from PubChem (CID 155579632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).