1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid

C26H28FN3O6 — CID 23313611

About 1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 23313611) has the molecular formula C26H28FN3O6 and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 23313611
• Molecular Formula: C26H28FN3O6
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.20
• IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid
• SMILES: COc1cc(C2CN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CCN2)cc(OC)c1OC
• InChI: InChI=1S/C26H28FN3O6/c1-34-22-8-14(9-23(35-2)25(22)36-3)19-13-29(7-6-28-19)21-11-20-16(10-18(21)27)24(31)17(26(32)33)12-30(20)15-4-5-15/h8-12,15,19,28H,4-7,13H2,1-3H3,(H,32,33)
• InChIKey: VKQFFKFLBVCBLL-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid (CID 23313611) is 1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid is COc1cc(C2CN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CCN2)cc(OC)c1OC.

What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is VKQFFKFLBVCBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O6/c1-34-22-8-14(9-23(35-2)25(22)36-3)19-13-29(7-6-28-19)21-11-20-16(10-18(21)27)24(31)17(26(32)33)12-30(20)15-4-5-15/h8-12,15,19,28H,4-7,13H2,1-3H3,(H,32,33).

What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 497.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 23313611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).