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

C42H53F2N4O5+ — CID 139963822

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

7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide (PubChem CID 139963822) has the molecular formula C42H53F2N4O5+ and a molecular weight of 731.90 g/mol. Its IUPAC name is 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
• PubChem CID: 139963822
• Molecular Formula: C42H53F2N4O5+
• Molecular Weight: 731.90 g/mol
• Exact Mass: 731.40
• IUPAC Name: 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-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(OCCCCCCC[N+]45CCN(CC4)CC5)cc32)c1
• InChI: InChI=1S/C42H53F2N4O5/c1-4-6-21-53-37-27-34(26-36(28-37)51-3)47-30-39(42(50)46(5-2)33-24-31(43)23-32(44)25-33)41(49)38-13-12-35(29-40(38)47)52-22-11-9-7-8-10-17-48-18-14-45(15-19-48)16-20-48/h12-13,23-30H,4-11,14-22H2,1-3H3/q+1
• InChIKey: QOAQZQSNIKJCQL-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 73.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.90
LogP ≤ 5	7.60
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-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide?

The IUPAC name of 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide (CID 139963822) is 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide.

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

The canonical SMILES for 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-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(OCCCCCCC[N+]45CCN(CC4)CC5)cc32)c1.

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

The InChIKey is QOAQZQSNIKJCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53F2N4O5/c1-4-6-21-53-37-27-34(26-36(28-37)51-3)47-30-39(42(50)46(5-2)33-24-31(43)23-32(44)25-33)41(49)38-13-12-35(29-40(38)47)52-22-11-9-7-8-10-17-48-18-14-45(15-19-48)16-20-48/h12-13,23-30H,4-11,14-22H2,1-3H3/q+1.

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

7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 731.90 g/mol, XLogP of 7.60, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 139963822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).