7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C26H30ClFN6O7 — CID 73335260

About 7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 73335260) has the molecular formula C26H30ClFN6O7 and a molecular weight of 593.01 g/mol. Its IUPAC name is 7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 73335260
• Molecular Formula: C26H30ClFN6O7
• Molecular Weight: 593.01 g/mol
• Exact Mass: 592.18
• IUPAC Name: 7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCCC(N(C)CC(O)Cn3cc([N+](=O)[O-])nc3Cl)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C26H30ClFN6O7/c1-30(10-16(35)11-32-13-20(34(39)40)29-26(32)27)15-4-3-7-31(9-15)22-19(28)8-17-21(24(22)41-2)33(14-5-6-14)12-18(23(17)36)25(37)38/h8,12-16,35H,3-7,9-11H2,1-2H3,(H,37,38)
• InChIKey: PULXCPCPMOSDJF-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 156.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.01
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 73335260) is 7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCCC(N(C)CC(O)Cn3cc([N+](=O)[O-])nc3Cl)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is PULXCPCPMOSDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O7/c1-30(10-16(35)11-32-13-20(34(39)40)29-26(32)27)15-4-3-7-31(9-15)22-19(28)8-17-21(24(22)41-2)33(14-5-6-14)12-18(23(17)36)25(37)38/h8,12-16,35H,3-7,9-11H2,1-2H3,(H,37,38).

What are the key properties of 7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 593.01 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 73335260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).