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

C43H46N10O4S — CID 167288325

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

3-[3-methyl-5-[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167288325) has the molecular formula C43H46N10O4S and a molecular weight of 798.97 g/mol. Its IUPAC name is 3-[3-methyl-5-[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-5-[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167288325
• Molecular Formula: C43H46N10O4S
• Molecular Weight: 798.97 g/mol
• Exact Mass: 798.34
• IUPAC Name: 3-[3-methyl-5-[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5cncc(N6CCN(CC7CCN(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)c5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C43H46N10O4S/c1-25-21-45-39-38-30-4-5-31(47-32(30)6-9-36(38)58-40(39)42(56)46-25)27-19-29(23-44-22-27)52-17-15-50(16-18-52)24-26-11-13-51(14-12-26)28-3-7-33-35(20-28)49(2)43(57)53(33)34-8-10-37(54)48-41(34)55/h3-7,9,19-20,22-23,25-26,34,45H,8,10-18,21,24H2,1-2H3,(H,46,56)(H,48,54,55)/t25-,34?/m1/s1
• InChIKey: BZHSIMBMKSHAFR-HSGLFRJESA-N
• XLogP: 4.72
• TPSA: 149.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.97
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-methyl-5-[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167288325) is 3-[3-methyl-5-[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-methyl-5-[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(-c5cncc(N6CCN(CC7CCN(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)c5)ccc4c23)C(=O)N1.

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

The InChIKey is BZHSIMBMKSHAFR-HSGLFRJESA-N. The full InChI is InChI=1S/C43H46N10O4S/c1-25-21-45-39-38-30-4-5-31(47-32(30)6-9-36(38)58-40(39)42(56)46-25)27-19-29(23-44-22-27)52-17-15-50(16-18-52)24-26-11-13-51(14-12-26)28-3-7-33-35(20-28)49(2)43(57)53(33)34-8-10-37(54)48-41(34)55/h3-7,9,19-20,22-23,25-26,34,45H,8,10-18,21,24H2,1-2H3,(H,46,56)(H,48,54,55)/t25-,34?/m1/s1.

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

3-[3-methyl-5-[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 798.97 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-5-[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167288325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).