7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C24H25FN4O4 — CID 11190218

About 7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 11190218) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11190218
• Molecular Formula: C24H25FN4O4
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.19
• IUPAC Name: 7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CC3C=CC(C(N)CC#N)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C24H25FN4O4/c1-33-23-20-15(22(30)17(24(31)32)11-29(20)13-3-4-13)8-18(25)21(23)28-9-12-2-5-14(16(12)10-28)19(27)6-7-26/h2,5,8,11-14,16,19H,3-4,6,9-10,27H2,1H3,(H,31,32)
• InChIKey: GLNOUTDOBCDQFV-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 121.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 11190218) is 7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CC3C=CC(C(N)CC#N)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is GLNOUTDOBCDQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-33-23-20-15(22(30)17(24(31)32)11-29(20)13-3-4-13)8-18(25)21(23)28-9-12-2-5-14(16(12)10-28)19(27)6-7-26/h2,5,8,11-14,16,19H,3-4,6,9-10,27H2,1H3,(H,31,32).

What are the key properties of 7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 452.49 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11190218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).