6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid

C25H33N5O4 — CID 50784210

About 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid

6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 50784210) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
• PubChem CID: 50784210
• Molecular Formula: C25H33N5O4
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.25
• IUPAC Name: 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
• SMILES: CC(C)(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCC4)CC3)cc(C(=O)O)c2c1
• InChI: InChI=1S/C25H33N5O4/c1-25(2,3)24(34)26-17-6-7-20-18(14-17)19(23(32)33)15-21(27-20)29-12-10-28(11-13-29)16-22(31)30-8-4-5-9-30/h6-7,14-15H,4-5,8-13,16H2,1-3H3,(H,26,34)(H,32,33)
• InChIKey: YDJZEEJLMZYBKU-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid?

The IUPAC name of 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid (CID 50784210) is 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid.

What is the SMILES notation for 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid?

The canonical SMILES for 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid is CC(C)(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCC4)CC3)cc(C(=O)O)c2c1.

What is the InChIKey of 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid?

The InChIKey is YDJZEEJLMZYBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-25(2,3)24(34)26-17-6-7-20-18(14-17)19(23(32)33)15-21(27-20)29-12-10-28(11-13-29)16-22(31)30-8-4-5-9-30/h6-7,14-15H,4-5,8-13,16H2,1-3H3,(H,26,34)(H,32,33).

What are the key properties of 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid?

6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 50784210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).