3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate

C42H41ClN8O6S — CID 167649230

About 3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate

3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate (PubChem CID 167649230) has the molecular formula C42H41ClN8O6S and a molecular weight of 821.36 g/mol. Its IUPAC name is 3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate.

Molecular Properties

• Compound Name: 3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate
• PubChem CID: 167649230
• Molecular Formula: C42H41ClN8O6S
• Molecular Weight: 821.36 g/mol
• Exact Mass: 820.26
• IUPAC Name: 3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCCOC(=O)Cc1cccc3c1c1cccnc1n3C1CCC(=O)NC1=O)c1nnc(C)n1-2
• InChI: InChI=1S/C42H41ClN8O6S/c1-23-24(2)58-42-36(23)38(26-10-12-28(43)13-11-26)46-30(40-49-48-25(3)50(40)42)22-34(53)44-17-20-56-18-6-19-57-35(54)21-27-7-4-9-31-37(27)29-8-5-16-45-39(29)51(31)32-14-15-33(52)47-41(32)55/h4-5,7-13,16,30,32H,6,14-15,17-22H2,1-3H3,(H,44,53)(H,47,52,55)/t30-,32?/m0/s1
• InChIKey: QIGMOGTYEDSPGQ-TZYYSAMKSA-N
• XLogP: 5.98
• TPSA: 171.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.36
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate?

The IUPAC name of 3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate (CID 167649230) is 3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate.

What is the SMILES notation for 3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate?

The canonical SMILES for 3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCCOC(=O)Cc1cccc3c1c1cccnc1n3C1CCC(=O)NC1=O)c1nnc(C)n1-2.

What is the InChIKey of 3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate?

The InChIKey is QIGMOGTYEDSPGQ-TZYYSAMKSA-N. The full InChI is InChI=1S/C42H41ClN8O6S/c1-23-24(2)58-42-36(23)38(26-10-12-28(43)13-11-26)46-30(40-49-48-25(3)50(40)42)22-34(53)44-17-20-56-18-6-19-57-35(54)21-27-7-4-9-31-37(27)29-8-5-16-45-39(29)51(31)32-14-15-33(52)47-41(32)55/h4-5,7-13,16,30,32H,6,14-15,17-22H2,1-3H3,(H,44,53)(H,47,52,55)/t30-,32?/m0/s1.

What are the key properties of 3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate?

3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate has a molecular weight of 821.36 g/mol, XLogP of 5.98, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]propyl 2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]acetate is sourced from PubChem (CID 167649230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).