1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride

C25H25ClF3N3O5 — CID 174330296

About 1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride

1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 174330296) has the molecular formula C25H25ClF3N3O5 and a molecular weight of 539.94 g/mol. Its IUPAC name is 1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 174330296
• Molecular Formula: C25H25ClF3N3O5
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.14
• IUPAC Name: 1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride
• SMILES: COc1ccccc1N1CCN(c2c(F)c(F)c3c(=O)c(C(=O)O)c(F)n(C4CC4)c3c2OC)CC1.Cl
• InChI: InChI=1S/C25H24F3N3O5.ClH/c1-35-15-6-4-3-5-14(15)29-9-11-30(12-10-29)21-19(27)18(26)16-20(23(21)36-2)31(13-7-8-13)24(28)17(22(16)32)25(33)34;/h3-6,13H,7-12H2,1-2H3,(H,33,34);1H
• InChIKey: JACILMGSZPQLHT-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 174330296) is 1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The canonical SMILES for 1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride is COc1ccccc1N1CCN(c2c(F)c(F)c3c(=O)c(C(=O)O)c(F)n(C4CC4)c3c2OC)CC1.Cl.

What is the InChIKey of 1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The InChIKey is JACILMGSZPQLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O5.ClH/c1-35-15-6-4-3-5-14(15)29-9-11-30(12-10-29)21-19(27)18(26)16-20(23(21)36-2)31(13-7-8-13)24(28)17(22(16)32)25(33)34;/h3-6,13H,7-12H2,1-2H3,(H,33,34);1H.

What are the key properties of 1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride?

1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 539.94 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2,5,6-trifluoro-8-methoxy-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 174330296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).