3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C45H47ClN8O4S — CID 167288816

About 3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167288816) has the molecular formula C45H47ClN8O4S and a molecular weight of 831.44 g/mol. Its IUPAC name is 3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167288816
• Molecular Formula: C45H47ClN8O4S
• Molecular Weight: 831.44 g/mol
• Exact Mass: 830.31
• IUPAC Name: 3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCC(CN7CCC(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)cc5Cl)ccc4c23)C(=O)N1
• InChI: InChI=1S/C45H47ClN8O4S/c1-25-23-47-41-40-31-6-7-33(49-34(31)8-11-38(40)59-42(41)44(57)48-25)30-5-4-29(22-32(30)46)53-19-13-26(14-20-53)24-52-17-15-27(16-18-52)28-3-9-35-37(21-28)51(2)45(58)54(35)36-10-12-39(55)50-43(36)56/h3-9,11,21-22,25-27,36,47H,10,12-20,23-24H2,1-2H3,(H,48,57)(H,50,55,56)/t25-,36?/m1/s1
• InChIKey: BNGIOZQONQRQFB-NNHKGWTCSA-N
• XLogP: 7.04
• TPSA: 133.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.44
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167288816) is 3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCC(CN7CCC(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)cc5Cl)ccc4c23)C(=O)N1.

What is the InChIKey of 3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is BNGIOZQONQRQFB-NNHKGWTCSA-N. The full InChI is InChI=1S/C45H47ClN8O4S/c1-25-23-47-41-40-31-6-7-33(49-34(31)8-11-38(40)59-42(41)44(57)48-25)30-5-4-29(22-32(30)46)53-19-13-26(14-20-53)24-52-17-15-27(16-18-52)28-3-9-35-37(21-28)51(2)45(58)54(35)36-10-12-39(55)50-43(36)56/h3-9,11,21-22,25-27,36,47H,10,12-20,23-24H2,1-2H3,(H,48,57)(H,50,55,56)/t25-,36?/m1/s1.

What are the key properties of 3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 831.44 g/mol, XLogP of 7.04, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-[[1-[3-chloro-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]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167288816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).