1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid

C25H28FN3O6S — CID 174359150

About 1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 174359150) has the molecular formula C25H28FN3O6S and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 174359150
• Molecular Formula: C25H28FN3O6S
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.17
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCCCCNS(=O)(=O)c1ncc(-c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)cc1C
• InChI: InChI=1S/C25H28FN3O6S/c1-4-5-6-9-28-36(33,34)24-14(2)10-15(12-27-24)20-19(26)11-17-21(23(20)35-3)29(16-7-8-16)13-18(22(17)30)25(31)32/h10-13,16,28H,4-9H2,1-3H3,(H,31,32)
• InChIKey: ISBWFOVBAQGCKV-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 127.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (CID 174359150) is 1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is CCCCCNS(=O)(=O)c1ncc(-c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)cc1C.

What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ISBWFOVBAQGCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O6S/c1-4-5-6-9-28-36(33,34)24-14(2)10-15(12-27-24)20-19(26)11-17-21(23(20)35-3)29(16-7-8-16)13-18(22(17)30)25(31)32/h10-13,16,28H,4-9H2,1-3H3,(H,31,32).

What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 517.58 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 174359150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).