6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid

C24H33N5O4 — CID 50784091

About 6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid

6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 50784091) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
• PubChem CID: 50784091
• Molecular Formula: C24H33N5O4
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.25
• IUPAC Name: 6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
• SMILES: CC(C)CC(=O)Nc1ccc2nc(N3CCN(CC(=O)NC(C)C)CC3)cc(C(=O)O)c2c1
• InChI: InChI=1S/C24H33N5O4/c1-15(2)11-22(30)26-17-5-6-20-18(12-17)19(24(32)33)13-21(27-20)29-9-7-28(8-10-29)14-23(31)25-16(3)4/h5-6,12-13,15-16H,7-11,14H2,1-4H3,(H,25,31)(H,26,30)(H,32,33)
• InChIKey: ZLVLVYDTFODFFU-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

The IUPAC name of 6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid (CID 50784091) is 6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid.

What is the SMILES notation for 6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

The canonical SMILES for 6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid is CC(C)CC(=O)Nc1ccc2nc(N3CCN(CC(=O)NC(C)C)CC3)cc(C(=O)O)c2c1.

What is the InChIKey of 6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

The InChIKey is ZLVLVYDTFODFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-15(2)11-22(30)26-17-5-6-20-18(12-17)19(24(32)33)13-21(27-20)29-9-7-28(8-10-29)14-23(31)25-16(3)4/h5-6,12-13,15-16H,7-11,14H2,1-4H3,(H,25,31)(H,26,30)(H,32,33).

What are the key properties of 6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 455.56 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 50784091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).