3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium

C43H48ClN8O10S+ — CID 140734738

About 3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium

3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium (PubChem CID 140734738) has the molecular formula C43H48ClN8O10S+ and a molecular weight of 904.42 g/mol. Its IUPAC name is 3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium.

Molecular Properties

• Compound Name: 3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium
• PubChem CID: 140734738
• Molecular Formula: C43H48ClN8O10S+
• Molecular Weight: 904.42 g/mol
• Exact Mass: 903.29
• IUPAC Name: 3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCOCCOCCOCCC[N+](=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
• InChI: InChI=1S/C43H47ClN8O10S/c1-25-26(2)63-43-36(25)38(28-9-11-29(44)12-10-28)46-31(39-49-48-27(3)51(39)43)23-35(54)45-15-5-17-59-19-21-61-22-20-60-18-6-16-50(58)24-62-33-8-4-7-30-37(33)42(57)52(41(30)56)32-13-14-34(53)47-40(32)55/h4,7-12,31-32H,5-6,13-24H2,1-3H3,(H-,45,47,53,54,55)/p+1/t31-,32?/m0/s1
• InChIKey: ONDJAOYXZPMOHD-CYZZXXEPSA-O
• XLogP: 4.35
• TPSA: 212.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.42
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium?

The IUPAC name of 3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium (CID 140734738) is 3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium.

What is the SMILES notation for 3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium?

The canonical SMILES for 3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCOCCOCCOCCC[N+](=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2.

What is the InChIKey of 3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium?

The InChIKey is ONDJAOYXZPMOHD-CYZZXXEPSA-O. The full InChI is InChI=1S/C43H47ClN8O10S/c1-25-26(2)63-43-36(25)38(28-9-11-29(44)12-10-28)46-31(39-49-48-27(3)51(39)43)23-35(54)45-15-5-17-59-19-21-61-22-20-60-18-6-16-50(58)24-62-33-8-4-7-30-37(33)42(57)52(41(30)56)32-13-14-34(53)47-40(32)55/h4,7-12,31-32H,5-6,13-24H2,1-3H3,(H-,45,47,53,54,55)/p+1/t31-,32?/m0/s1.

What are the key properties of 3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium?

3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium has a molecular weight of 904.42 g/mol, XLogP of 4.35, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-oxoazanium is sourced from PubChem (CID 140734738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).