8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C26H32ClFN4O3 — CID 69492792

About 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 69492792) has the molecular formula C26H32ClFN4O3 and a molecular weight of 503.02 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 69492792
• Molecular Formula: C26H32ClFN4O3
• Molecular Weight: 503.02 g/mol
• Exact Mass: 502.21
• IUPAC Name: 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CN(C1CCNCC1)C1(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)CC1
• InChI: InChI=1S/C26H32ClFN4O3/c1-30(16-4-9-29-10-5-16)26(7-8-26)15-6-11-31(13-15)23-20(28)12-18-22(21(23)27)32(17-2-3-17)14-19(24(18)33)25(34)35/h12,14-17,29H,2-11,13H2,1H3,(H,34,35)
• InChIKey: LEADZNMFPJZIBI-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 77.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.02
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 69492792) is 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CN(C1CCNCC1)C1(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)CC1.

What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LEADZNMFPJZIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN4O3/c1-30(16-4-9-29-10-5-16)26(7-8-26)15-6-11-31(13-15)23-20(28)12-18-22(21(23)27)32(17-2-3-17)14-19(24(18)33)25(34)35/h12,14-17,29H,2-11,13H2,1H3,(H,34,35).

What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 503.02 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 69492792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).