7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C24H27FN4O4 — CID 11363021

About 7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 11363021) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is 7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11363021
• Molecular Formula: C24H27FN4O4
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.20
• IUPAC Name: 7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC(C3(NCCC#N)CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C24H27FN4O4/c1-33-22-19-16(21(30)17(23(31)32)13-29(19)15-3-4-15)11-18(25)20(22)28-10-5-14(12-28)24(6-7-24)27-9-2-8-26/h11,13-15,27H,2-7,9-10,12H2,1H3,(H,31,32)
• InChIKey: WOMFRXULJVQVEO-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 107.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	3.04
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 7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 11363021) is 7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCC(C3(NCCC#N)CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is WOMFRXULJVQVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-33-22-19-16(21(30)17(23(31)32)13-29(19)15-3-4-15)11-18(25)20(22)28-10-5-14(12-28)24(6-7-24)27-9-2-8-26/h11,13-15,27H,2-7,9-10,12H2,1H3,(H,31,32).

What are the key properties of 7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 454.50 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[1-(2-cyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11363021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).