N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride

C39H48ClF2N3O5 — CID 10312613

About N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride

N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride (PubChem CID 10312613) has the molecular formula C39H48ClF2N3O5 and a molecular weight of 712.28 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride
• PubChem CID: 10312613
• Molecular Formula: C39H48ClF2N3O5
• Molecular Weight: 712.28 g/mol
• Exact Mass: 711.33
• IUPAC Name: N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride
• SMILES: CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCC[N+]3(C)CCCCC3)ccc2c1=O)c1cc(F)cc(F)c1.[Cl-]
• InChI: InChI=1S/C39H48F2N3O5.ClH/c1-5-42(30-21-28(40)20-29(41)22-30)39(46)36-27-43(31-23-33(47-3)25-34(24-31)48-4)37-26-32(14-15-35(37)38(36)45)49-19-13-8-6-7-10-16-44(2)17-11-9-12-18-44;/h14-15,20-27H,5-13,16-19H2,1-4H3;1H/q+1;/p-1
• InChIKey: UYYLKWKFPKWJNG-UHFFFAOYSA-M
• XLogP: 4.92
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.28
LogP ≤ 5	4.92
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'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride?

The IUPAC name of N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride (CID 10312613) is N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride.

What is the SMILES notation for N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride?

The canonical SMILES for N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride is CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCC[N+]3(C)CCCCC3)ccc2c1=O)c1cc(F)cc(F)c1.[Cl-].

What is the InChIKey of N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride?

The InChIKey is UYYLKWKFPKWJNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H48F2N3O5.ClH/c1-5-42(30-21-28(40)20-29(41)22-30)39(46)36-27-43(31-23-33(47-3)25-34(24-31)48-4)37-26-32(14-15-35(37)38(36)45)49-19-13-8-6-7-10-16-44(2)17-11-9-12-18-44;/h14-15,20-27H,5-13,16-19H2,1-4H3;1H/q+1;/p-1.

What are the key properties of N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride?

N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride has a molecular weight of 712.28 g/mol, XLogP of 4.92, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride is sourced from PubChem (CID 10312613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).