3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C37H42FN7O8S — CID 156508257

About 3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 156508257) has the molecular formula C37H42FN7O8S and a molecular weight of 763.85 g/mol. Its IUPAC name is 3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 156508257
• Molecular Formula: C37H42FN7O8S
• Molecular Weight: 763.85 g/mol
• Exact Mass: 763.28
• IUPAC Name: 3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCN4CC[C@@H](COc5ccc6cc(O)c(N7CC(=O)NS7(=O)=O)c(F)c6c5)C4)CC3)cc21
• InChI: InChI=1S/C37H42FN7O8S/c1-41-30-16-24(3-5-28(30)45(37(41)50)29-6-7-32(47)39-36(29)49)23-9-12-42(13-10-23)14-15-43-11-8-22(19-43)21-53-26-4-2-25-17-31(46)35(34(38)27(25)18-26)44-20-33(48)40-54(44,51)52/h2-5,16-18,22-23,29,46H,6-15,19-21H2,1H3,(H,40,48)(H,39,47,49)/t22-,29?/m1/s1
• InChIKey: JFOBQPONGAXJTL-DMDVIOLWSA-N
• XLogP: 2.08
• TPSA: 175.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.85
LogP ≤ 5	2.08
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-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 156508257) is 3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCN4CC[C@@H](COc5ccc6cc(O)c(N7CC(=O)NS7(=O)=O)c(F)c6c5)C4)CC3)cc21.

What is the InChIKey of 3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is JFOBQPONGAXJTL-DMDVIOLWSA-N. The full InChI is InChI=1S/C37H42FN7O8S/c1-41-30-16-24(3-5-28(30)45(37(41)50)29-6-7-32(47)39-36(29)49)23-9-12-42(13-10-23)14-15-43-11-8-22(19-43)21-53-26-4-2-25-17-31(46)35(34(38)27(25)18-26)44-20-33(48)40-54(44,51)52/h2-5,16-18,22-23,29,46H,6-15,19-21H2,1H3,(H,40,48)(H,39,47,49)/t22-,29?/m1/s1.

What are the key properties of 3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 763.85 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 156508257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).