7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid

C25H31FN4O5 — CID 22353680

About 7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid

7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid (PubChem CID 22353680) has the molecular formula C25H31FN4O5 and a molecular weight of 486.54 g/mol. Its IUPAC name is 7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid
• PubChem CID: 22353680
• Molecular Formula: C25H31FN4O5
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.23
• IUPAC Name: 7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC(N(C)C(C)=O)C2)c(F)cc2c(=O)c(C(=O)O)c(N3CCCC3)n(C3CC3)c12
• InChI: InChI=1S/C25H31FN4O5/c1-14(31)27(2)16-8-11-29(13-16)21-18(26)12-17-20(23(21)35-3)30(15-6-7-15)24(28-9-4-5-10-28)19(22(17)32)25(33)34/h12,15-16H,4-11,13H2,1-3H3,(H,33,34)
• InChIKey: JYGIMGXCMOKSMT-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid (CID 22353680) is 7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid is COc1c(N2CCC(N(C)C(C)=O)C2)c(F)cc2c(=O)c(C(=O)O)c(N3CCCC3)n(C3CC3)c12.

What is the InChIKey of 7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid?

The InChIKey is JYGIMGXCMOKSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5/c1-14(31)27(2)16-8-11-29(13-16)21-18(26)12-17-20(23(21)35-3)30(15-6-7-15)24(28-9-4-5-10-28)19(22(17)32)25(33)34/h12,15-16H,4-11,13H2,1-3H3,(H,33,34).

What are the key properties of 7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid?

7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid has a molecular weight of 486.54 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 22353680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).