7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide

C43H55F2N4O5+ — CID 139963947

About 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide

7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide (PubChem CID 139963947) has the molecular formula C43H55F2N4O5+ and a molecular weight of 745.93 g/mol. Its IUPAC name is 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
• PubChem CID: 139963947
• Molecular Formula: C43H55F2N4O5+
• Molecular Weight: 745.93 g/mol
• Exact Mass: 745.41
• IUPAC Name: 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
• SMILES: CCCCOc1cc(OC)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(OCCCCCCCC[N+]45CCN(CC4)CC5)cc32)c1
• InChI: InChI=1S/C43H55F2N4O5/c1-4-6-22-54-38-28-35(27-37(29-38)52-3)48-31-40(43(51)47(5-2)34-25-32(44)24-33(45)26-34)42(50)39-14-13-36(30-41(39)48)53-23-12-10-8-7-9-11-18-49-19-15-46(16-20-49)17-21-49/h13-14,24-31H,4-12,15-23H2,1-3H3/q+1
• InChIKey: NGRCXYOJNDFGKM-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 73.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.93
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide?

The IUPAC name of 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide (CID 139963947) is 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide is CCCCOc1cc(OC)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(OCCCCCCCC[N+]45CCN(CC4)CC5)cc32)c1.

What is the InChIKey of 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide?

The InChIKey is NGRCXYOJNDFGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55F2N4O5/c1-4-6-22-54-38-28-35(27-37(29-38)52-3)48-31-40(43(51)47(5-2)34-25-32(44)24-33(45)26-34)42(50)39-14-13-36(30-41(39)48)53-23-12-10-8-7-9-11-18-49-19-15-46(16-20-49)17-21-49/h13-14,24-31H,4-12,15-23H2,1-3H3/q+1.

What are the key properties of 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide?

7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 745.93 g/mol, XLogP of 7.99, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 139963947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).