3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C38H43N9O4S — CID 167288519

About 3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167288519) has the molecular formula C38H43N9O4S and a molecular weight of 721.89 g/mol. Its IUPAC name is 3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167288519
• Molecular Formula: C38H43N9O4S
• Molecular Weight: 721.89 g/mol
• Exact Mass: 721.32
• IUPAC Name: 3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(N5CCN(CC6CCN(c7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C38H43N9O4S/c1-22-20-39-33-32-24-6-10-30(41-25(24)7-9-29(32)52-35(33)37(50)40-22)46-18-16-44(17-19-46)21-23-12-14-45(15-13-23)26-4-3-5-27-34(26)43(2)38(51)47(27)28-8-11-31(48)42-36(28)49/h3-7,9-10,22-23,28,39H,8,11-21H2,1-2H3,(H,40,50)(H,42,48,49)/t22-,28?/m1/s1
• InChIKey: ARKJGFWUZVGXMD-WZOMIXFGSA-N
• XLogP: 3.66
• TPSA: 136.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.89
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167288519) is 3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(N5CCN(CC6CCN(c7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)ccc4c23)C(=O)N1.

What is the InChIKey of 3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is ARKJGFWUZVGXMD-WZOMIXFGSA-N. The full InChI is InChI=1S/C38H43N9O4S/c1-22-20-39-33-32-24-6-10-30(41-25(24)7-9-29(32)52-35(33)37(50)40-22)46-18-16-44(17-19-46)21-23-12-14-45(15-13-23)26-4-3-5-27-34(26)43(2)38(51)47(27)28-8-11-31(48)42-36(28)49/h3-7,9-10,22-23,28,39H,8,11-21H2,1-2H3,(H,40,50)(H,42,48,49)/t22-,28?/m1/s1.

What are the key properties of 3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 721.89 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167288519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).