3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C40H45N9O4S — CID 166461448

About 3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166461448) has the molecular formula C40H45N9O4S and a molecular weight of 747.93 g/mol. Its IUPAC name is 3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166461448
• Molecular Formula: C40H45N9O4S
• Molecular Weight: 747.93 g/mol
• Exact Mass: 747.33
• IUPAC Name: 3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(N5CCC(CN6CCC7(C6)CN(c6ccc8c(c6)n(C)c(=O)n8C6CCC(=O)NC6=O)C7)CC5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C40H45N9O4S/c1-23-18-41-35-34-26-4-9-32(43-27(26)5-8-31(34)54-36(35)38(52)42-23)47-14-11-24(12-15-47)19-46-16-13-40(20-46)21-48(22-40)25-3-6-28-30(17-25)45(2)39(53)49(28)29-7-10-33(50)44-37(29)51/h3-6,8-9,17,23-24,29,41H,7,10-16,18-22H2,1-2H3,(H,42,52)(H,44,50,51)/t23-,29?/m1/s1
• InChIKey: AAAJUPPWSTYVGG-WIZGVZBGSA-N
• XLogP: 4.05
• TPSA: 136.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.93
LogP ≤ 5	4.05
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-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166461448) is 3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(N5CCC(CN6CCC7(C6)CN(c6ccc8c(c6)n(C)c(=O)n8C6CCC(=O)NC6=O)C7)CC5)ccc4c23)C(=O)N1.

What is the InChIKey of 3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is AAAJUPPWSTYVGG-WIZGVZBGSA-N. The full InChI is InChI=1S/C40H45N9O4S/c1-23-18-41-35-34-26-4-9-32(43-27(26)5-8-31(34)54-36(35)38(52)42-23)47-14-11-24(12-15-47)19-46-16-13-40(20-46)21-48(22-40)25-3-6-28-30(17-25)45(2)39(53)49(28)29-7-10-33(50)44-37(29)51/h3-6,8-9,17,23-24,29,41H,7,10-16,18-22H2,1-2H3,(H,42,52)(H,44,50,51)/t23-,29?/m1/s1.

What are the key properties of 3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 747.93 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-5-[7-[[1-[(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]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166461448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).