3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid

C21H21N3O2 — CID 50991022

IUPAC3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
SMILESCC1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-14-7-5-6-12-24(14)20-19(15-8-3-2-4-9-15)22-17-11-10-16(21(25)26)13-18(17)23-20/h2-4,8-11,13-14H,5-7,12H2,1H3,(H,25,26)
InChIKeyHEYDRRQYMSWMSI-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.37
Rot. Bonds3

About 3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid

3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50991022) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50991022
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
SMILESCC1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-14-7-5-6-12-24(14)20-19(15-8-3-2-4-9-15)22-17-11-10-16(21(25)26)13-18(17)23-20/h2-4,8-11,13-14H,5-7,12H2,1H3,(H,25,26)
InChIKeyHEYDRRQYMSWMSI-UHFFFAOYSA-N
XLogP4.37
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid (CID 50991022) is 3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid is CC1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is HEYDRRQYMSWMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-7-5-6-12-24(14)20-19(15-8-3-2-4-9-15)22-17-11-10-16(21(25)26)13-18(17)23-20/h2-4,8-11,13-14H,5-7,12H2,1H3,(H,25,26).
What are the key properties of 3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).