7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

C24H27FN4O3 — CID 91091812

About 7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 91091812) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 91091812
• Molecular Formula: C24H27FN4O3
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.21
• IUPAC Name: 7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(N2CC3CCCC3(NCCC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C24H27FN4O3/c1-14-20-17(22(30)18(23(31)32)12-29(20)16-5-6-16)10-19(25)21(14)28-11-15-4-2-7-24(15,13-28)27-9-3-8-26/h10,12,15-16,27H,2-7,9,11,13H2,1H3,(H,31,32)
• InChIKey: FYQSOWPOMMBEMI-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 91091812) is 7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CC3CCCC3(NCCC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is FYQSOWPOMMBEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-14-20-17(22(30)18(23(31)32)12-29(20)16-5-6-16)10-19(25)21(14)28-11-15-4-2-7-24(15,13-28)27-9-3-8-26/h10,12,15-16,27H,2-7,9,11,13H2,1H3,(H,31,32).

What are the key properties of 7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 438.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 91091812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).