7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide

C43H50BrF2N3O5 — CID 139964135

About 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide

7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide (PubChem CID 139964135) has the molecular formula C43H50BrF2N3O5 and a molecular weight of 806.79 g/mol. Its IUPAC name is 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide.

Molecular Properties

• Compound Name: 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide
• PubChem CID: 139964135
• Molecular Formula: C43H50BrF2N3O5
• Molecular Weight: 806.79 g/mol
• Exact Mass: 805.29
• IUPAC Name: 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide
• SMILES: C#CCN(C(=O)c1cn(-c2cc(OC)cc(OCCC)c2)c2cc(OCCCCCCC[N+]34CCC(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1.[Br-]
• InChI: InChI=1S/C43H50F2N3O5.BrH/c1-4-16-46(34-24-32(44)23-33(45)25-34)43(50)40-30-47(35-26-37(51-3)28-38(27-35)52-21-5-2)41-29-36(11-12-39(41)42(40)49)53-22-10-8-6-7-9-17-48-18-13-31(14-19-48)15-20-48;/h1,11-12,23-31H,5-10,13-22H2,2-3H3;1H/q+1;/p-1
• InChIKey: GSLIIIIQDAWUPU-UHFFFAOYSA-M
• XLogP: 5.31
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.79
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide?

The IUPAC name of 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide (CID 139964135) is 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide.

What is the SMILES notation for 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide?

The canonical SMILES for 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide is C#CCN(C(=O)c1cn(-c2cc(OC)cc(OCCC)c2)c2cc(OCCCCCCC[N+]34CCC(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1.[Br-].

What is the InChIKey of 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide?

The InChIKey is GSLIIIIQDAWUPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H50F2N3O5.BrH/c1-4-16-46(34-24-32(44)23-33(45)25-34)43(50)40-30-47(35-26-37(51-3)28-38(27-35)52-21-5-2)41-29-36(11-12-39(41)42(40)49)53-22-10-8-6-7-9-17-48-18-13-31(14-19-48)15-20-48;/h1,11-12,23-31H,5-10,13-22H2,2-3H3;1H/q+1;/p-1.

What are the key properties of 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide?

7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide has a molecular weight of 806.79 g/mol, XLogP of 5.31, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide is sourced from PubChem (CID 139964135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).