1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C26H31FN6O6 — CID 73335263

About 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 73335263) has the molecular formula C26H31FN6O6 and a molecular weight of 542.57 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 73335263
• Molecular Formula: C26H31FN6O6
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.23
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(CCCn3c([N+](=O)[O-])cnc3C)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C26H31FN6O6/c1-15-13-30(10-9-29(15)7-4-8-31-16(2)28-12-21(31)33(37)38)23-20(27)11-18-22(25(23)39-3)32(17-5-6-17)14-19(24(18)34)26(35)36/h11-12,14-15,17H,4-10,13H2,1-3H3,(H,35,36)
• InChIKey: OESYHPSYYOGGLB-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 135.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
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 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 73335263) is 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(CCCn3c([N+](=O)[O-])cnc3C)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

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

The InChIKey is OESYHPSYYOGGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O6/c1-15-13-30(10-9-29(15)7-4-8-31-16(2)28-12-21(31)33(37)38)23-20(27)11-18-22(25(23)39-3)32(17-5-6-17)14-19(24(18)34)26(35)36/h11-12,14-15,17H,4-10,13H2,1-3H3,(H,35,36).

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

1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 542.57 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 73335263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).