3-[3-methyl-5-[2-[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]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C39H39N9O4S — CID 175617673

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

3-[3-methyl-5-[2-[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]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 175617673) has the molecular formula C39H39N9O4S and a molecular weight of 729.87 g/mol. Its IUPAC name is 3-[3-methyl-5-[2-[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]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-5-[2-[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]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 175617673
• Molecular Formula: C39H39N9O4S
• Molecular Weight: 729.87 g/mol
• Exact Mass: 729.28
• IUPAC Name: 3-[3-methyl-5-[2-[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]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5ccnc(N6CCN(CCc7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)c5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C39H39N9O4S/c1-22-21-41-35-34-25-4-5-26(43-27(25)6-9-31(34)53-36(35)38(51)42-22)24-11-13-40-32(20-24)47-17-15-46(16-18-47)14-12-23-3-7-28-30(19-23)45(2)39(52)48(28)29-8-10-33(49)44-37(29)50/h3-7,9,11,13,19-20,22,29,41H,8,10,12,14-18,21H2,1-2H3,(H,42,51)(H,44,49,50)/t22-,29?/m1/s1
• InChIKey: OSOQTDSQMHRNMM-DMDVIOLWSA-N
• XLogP: 4.05
• TPSA: 146.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.87
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-[2-[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]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-5-[2-[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]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 175617673) is 3-[3-methyl-5-[2-[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]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-methyl-5-[2-[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]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccnc(N6CCN(CCc7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)c5)ccc4c23)C(=O)N1.

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

The InChIKey is OSOQTDSQMHRNMM-DMDVIOLWSA-N. The full InChI is InChI=1S/C39H39N9O4S/c1-22-21-41-35-34-25-4-5-26(43-27(25)6-9-31(34)53-36(35)38(51)42-22)24-11-13-40-32(20-24)47-17-15-46(16-18-47)14-12-23-3-7-28-30(19-23)45(2)39(52)48(28)29-8-10-33(49)44-37(29)50/h3-7,9,11,13,19-20,22,29,41H,8,10,12,14-18,21H2,1-2H3,(H,42,51)(H,44,49,50)/t22-,29?/m1/s1.

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

3-[3-methyl-5-[2-[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]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 729.87 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-5-[2-[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]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 175617673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).