7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid

C32H33FN2O3 — CID 134603882

About 7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid

7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid (PubChem CID 134603882) has the molecular formula C32H33FN2O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is 7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
• PubChem CID: 134603882
• Molecular Formula: C32H33FN2O3
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.25
• IUPAC Name: 7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
• SMILES: CCCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccccc3)cc2)CC1CC
• InChI: InChI=1S/C32H33FN2O3/c1-3-8-25-19-35(18-22(25)4-2)30-16-29-26(15-28(30)33)31(36)27(32(37)38)20-34(29)17-21-11-13-24(14-12-21)23-9-6-5-7-10-23/h5-7,9-16,20,22,25H,3-4,8,17-19H2,1-2H3,(H,37,38)
• InChIKey: IHYKTUQEXPNJRI-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid?

The IUPAC name of 7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid (CID 134603882) is 7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid.

What is the SMILES notation for 7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid?

The canonical SMILES for 7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid is CCCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccccc3)cc2)CC1CC.

What is the InChIKey of 7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid?

The InChIKey is IHYKTUQEXPNJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O3/c1-3-8-25-19-35(18-22(25)4-2)30-16-29-26(15-28(30)33)31(36)27(32(37)38)20-34(29)17-21-11-13-24(14-12-21)23-9-6-5-7-10-23/h5-7,9-16,20,22,25H,3-4,8,17-19H2,1-2H3,(H,37,38).

What are the key properties of 7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid?

7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid has a molecular weight of 512.63 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 134603882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).