3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

C23H24N4O3 — CID 50992393

IUPAC3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCC(=O)N(C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C23H24N4O3/c1-15(28)26(2)18-10-12-27(13-11-18)22-21(16-6-4-3-5-7-16)24-19-9-8-17(23(29)30)14-20(19)25-22/h3-9,14,18H,10-13H2,1-2H3,(H,29,30)
InChIKeyZWSXQSUVWDSQRL-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.44
Rot. Bonds4

About 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50992393) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50992393
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCC(=O)N(C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C23H24N4O3/c1-15(28)26(2)18-10-12-27(13-11-18)22-21(16-6-4-3-5-7-16)24-19-9-8-17(23(29)30)14-20(19)25-22/h3-9,14,18H,10-13H2,1-2H3,(H,29,30)
InChIKeyZWSXQSUVWDSQRL-UHFFFAOYSA-N
XLogP3.44
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (CID 50992393) is 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is CC(=O)N(C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1.
What is the InChIKey of 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is ZWSXQSUVWDSQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15(28)26(2)18-10-12-27(13-11-18)22-21(16-6-4-3-5-7-16)24-19-9-8-17(23(29)30)14-20(19)25-22/h3-9,14,18H,10-13H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 404.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50992393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).