8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C24H26ClFN6O6 — CID 122186175

About 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 122186175) has the molecular formula C24H26ClFN6O6 and a molecular weight of 548.96 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 122186175
• Molecular Formula: C24H26ClFN6O6
• Molecular Weight: 548.96 g/mol
• Exact Mass: 548.16
• IUPAC Name: 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1ncc([N+](=O)[O-])n1CC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
• InChI: InChI=1S/C24H26ClFN6O6/c1-12-27-8-19(32(37)38)30(12)10-15(33)7-28-13-4-5-29(9-13)22-18(26)6-16-21(20(22)25)31(14-2-3-14)11-17(23(16)34)24(35)36/h6,8,11,13-15,28,33H,2-5,7,9-10H2,1H3,(H,35,36)
• InChIKey: FHJPTGUAWPLSFX-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 155.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.96
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 122186175) is 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is Cc1ncc([N+](=O)[O-])n1CC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1.

What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is FHJPTGUAWPLSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6O6/c1-12-27-8-19(32(37)38)30(12)10-15(33)7-28-13-4-5-29(9-13)22-18(26)6-16-21(20(22)25)31(14-2-3-14)11-17(23(16)34)24(35)36/h6,8,11,13-15,28,33H,2-5,7,9-10H2,1H3,(H,35,36).

What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 548.96 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 122186175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).