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

C25H33N5O4 — CID 50784210

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCC4)CC3)cc(C(=O)O)c2c1
InChIInChI=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)
InChIKeyYDJZEEJLMZYBKU-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.66
Rot. Bonds5

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 Name6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
PubChem CID50784210
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCC4)CC3)cc(C(=O)O)c2c1
InChIInChI=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)
InChIKeyYDJZEEJLMZYBKU-UHFFFAOYSA-N
XLogP2.66
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).

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