4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol

C54H67F2N10O5+ — CID 176715540

About 4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol

4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol (PubChem CID 176715540) has the molecular formula C54H67F2N10O5+ and a molecular weight of 974.19 g/mol. Its IUPAC name is 4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol.

Molecular Properties

• Compound Name: 4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol
• PubChem CID: 176715540
• Molecular Formula: C54H67F2N10O5+
• Molecular Weight: 974.19 g/mol
• Exact Mass: 973.53
• IUPAC Name: 4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol
• SMILES: CCc1cc(F)c2nc(N3CC[C@@]4(CCCN4CC4(O)CCOCC4)C3)c(-c3nc(C)[n+](C4CC(CNC56CC(C5)N(c5nc7c(F)cc(CC)cc7c(C)c5-c5nc(C)no5)C6)CCO4)o3)c(C)c2c1
• InChI: InChI=1S/C54H67F2N10O5/c1-7-35-20-39-31(3)44(48(60-46(39)41(55)22-35)63-16-12-53(29-63)11-9-15-64(53)30-54(67)13-18-68-19-14-54)51-59-34(6)66(71-51)43-24-37(10-17-69-43)27-57-52-25-38(26-52)65(28-52)49-45(50-58-33(5)62-70-50)32(4)40-21-36(8-2)23-42(56)47(40)61-49/h20-23,37-38,43,57,67H,7-19,24-30H2,1-6H3/q+1/t37?,38?,43?,52?,53-/m0/s1
• InChIKey: HPHYFKHUZASJBM-SSHAXKNOSA-N
• XLogP: 7.93
• TPSA: 155.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.19
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol?

The IUPAC name of 4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol (CID 176715540) is 4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol.

What is the SMILES notation for 4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol?

The canonical SMILES for 4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol is CCc1cc(F)c2nc(N3CC[C@@]4(CCCN4CC4(O)CCOCC4)C3)c(-c3nc(C)[n+](C4CC(CNC56CC(C5)N(c5nc7c(F)cc(CC)cc7c(C)c5-c5nc(C)no5)C6)CCO4)o3)c(C)c2c1.

What is the InChIKey of 4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol?

The InChIKey is HPHYFKHUZASJBM-SSHAXKNOSA-N. The full InChI is InChI=1S/C54H67F2N10O5/c1-7-35-20-39-31(3)44(48(60-46(39)41(55)22-35)63-16-12-53(29-63)11-9-15-64(53)30-54(67)13-18-68-19-14-54)51-59-34(6)66(71-51)43-24-37(10-17-69-43)27-57-52-25-38(26-52)65(28-52)49-45(50-58-33(5)62-70-50)32(4)40-21-36(8-2)23-42(56)47(40)61-49/h20-23,37-38,43,57,67H,7-19,24-30H2,1-6H3/q+1/t37?,38?,43?,52?,53-/m0/s1.

What are the key properties of 4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol?

4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol has a molecular weight of 974.19 g/mol, XLogP of 7.93, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5S)-7-[6-ethyl-3-[2-[4-[[[2-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]amino]methyl]oxan-2-yl]-3-methyl-1,2,4-oxadiazol-2-ium-5-yl]-8-fluoro-4-methylquinolin-2-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]oxan-4-ol is sourced from PubChem (CID 176715540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).