3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C46H52N8O4S — CID 166461211

About 3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166461211) has the molecular formula C46H52N8O4S and a molecular weight of 813.04 g/mol. Its IUPAC name is 3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166461211
• Molecular Formula: C46H52N8O4S
• Molecular Weight: 813.04 g/mol
• Exact Mass: 812.38
• IUPAC Name: 3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5cncc(C6CCN(CCCCCCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)c5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C46H52N8O4S/c1-28-25-48-41-40-33-13-14-34(50-35(33)15-17-38(40)59-43(41)45(57)49-28)32-24-31(26-47-27-32)29-19-22-53(23-20-29)21-8-6-4-3-5-7-10-30-11-9-12-36-42(30)52(2)46(58)54(36)37-16-18-39(55)51-44(37)56/h9,11-15,17,24,26-29,37,48H,3-8,10,16,18-23,25H2,1-2H3,(H,49,57)(H,51,55,56)/t28-,37?/m1/s1
• InChIKey: XDNAGJAXYRTWPH-SMQAERNASA-N
• XLogP: 7.45
• TPSA: 143.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.04
LogP ≤ 5	7.45
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 3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166461211) is 3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(-c5cncc(C6CCN(CCCCCCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)c5)ccc4c23)C(=O)N1.

What is the InChIKey of 3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is XDNAGJAXYRTWPH-SMQAERNASA-N. The full InChI is InChI=1S/C46H52N8O4S/c1-28-25-48-41-40-33-13-14-34(50-35(33)15-17-38(40)59-43(41)45(57)49-28)32-24-31(26-47-27-32)29-19-22-53(23-20-29)21-8-6-4-3-5-7-10-30-11-9-12-36-42(30)52(2)46(58)54(36)37-16-18-39(55)51-44(37)56/h9,11-15,17,24,26-29,37,48H,3-8,10,16,18-23,25H2,1-2H3,(H,49,57)(H,51,55,56)/t28-,37?/m1/s1.

What are the key properties of 3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 813.04 g/mol, XLogP of 7.45, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[8-[4-[5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-3-pyridinyl]piperidin-1-yl]octyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166461211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).