N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide

C43H52F2N3O5+ — CID 139963927

About N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide

N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide (PubChem CID 139963927) has the molecular formula C43H52F2N3O5+ and a molecular weight of 728.90 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide
• PubChem CID: 139963927
• Molecular Formula: C43H52F2N3O5+
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.39
• IUPAC Name: N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide
• SMILES: C#CCN(C(=O)c1cn(-c2cc(OC)cc(OCCC)c2)c2cc(OCCCCCCCC[N+]3(C)CCCCC3)ccc2c1=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C43H52F2N3O5/c1-5-18-46(34-25-32(44)24-33(45)26-34)43(50)40-31-47(35-27-37(51-4)29-38(28-35)52-22-6-2)41-30-36(16-17-39(41)42(40)49)53-23-15-10-8-7-9-12-19-48(3)20-13-11-14-21-48/h1,16-17,24-31H,6-15,18-23H2,2-4H3/q+1
• InChIKey: UKFSPJSMQFBMKM-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	8.70
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 N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide?

The IUPAC name of N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide (CID 139963927) is N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide.

What is the SMILES notation for N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide?

The canonical SMILES for N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide is C#CCN(C(=O)c1cn(-c2cc(OC)cc(OCCC)c2)c2cc(OCCCCCCCC[N+]3(C)CCCCC3)ccc2c1=O)c1cc(F)cc(F)c1.

What is the InChIKey of N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide?

The InChIKey is UKFSPJSMQFBMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52F2N3O5/c1-5-18-46(34-25-32(44)24-33(45)26-34)43(50)40-31-47(35-27-37(51-4)29-38(28-35)52-22-6-2)41-30-36(16-17-39(41)42(40)49)53-23-15-10-8-7-9-12-19-48(3)20-13-11-14-21-48/h1,16-17,24-31H,6-15,18-23H2,2-4H3/q+1.

What are the key properties of N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide?

N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide has a molecular weight of 728.90 g/mol, XLogP of 8.70, 18 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-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide is sourced from PubChem (CID 139963927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).