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

C24H27FN6O6 — CID 86582728

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

1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 86582728) has the molecular formula C24H27FN6O6 and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 86582728
• Molecular Formula: C24H27FN6O6
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.20
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
• InChI: InChI=1S/C24H27FN6O6/c1-14-26-10-22(31(36)37)29(14)12-16(32)11-27-4-6-28(7-5-27)21-9-20-17(8-19(21)25)23(33)18(24(34)35)13-30(20)15-2-3-15/h8-10,13,15-16,32H,2-7,11-12H2,1H3,(H,34,35)
• InChIKey: CGDISPHEYBMYCR-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 146.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
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-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 86582728) is 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-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-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.

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

The InChIKey is CGDISPHEYBMYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O6/c1-14-26-10-22(31(36)37)29(14)12-16(32)11-27-4-6-28(7-5-27)21-9-20-17(8-19(21)25)23(33)18(24(34)35)13-30(20)15-2-3-15/h8-10,13,15-16,32H,2-7,11-12H2,1H3,(H,34,35).

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

1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 514.51 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 86582728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).