3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid

C21H21N3O2 — CID 50991309

IUPAC3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid
SMILESCN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)C1CCCC1
InChIInChI=1S/C21H21N3O2/c1-24(16-9-5-6-10-16)20-19(14-7-3-2-4-8-14)22-17-12-11-15(21(25)26)13-18(17)23-20/h2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H,25,26)
InChIKeyBKUWVWJDONBNID-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.37
Rot. Bonds4

About 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid

3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50991309) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50991309
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid
SMILESCN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)C1CCCC1
InChIInChI=1S/C21H21N3O2/c1-24(16-9-5-6-10-16)20-19(14-7-3-2-4-8-14)22-17-12-11-15(21(25)26)13-18(17)23-20/h2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H,25,26)
InChIKeyBKUWVWJDONBNID-UHFFFAOYSA-N
XLogP4.37
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid (CID 50991309) is 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid is CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)C1CCCC1.
What is the InChIKey of 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is BKUWVWJDONBNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-24(16-9-5-6-10-16)20-19(14-7-3-2-4-8-14)22-17-12-11-15(21(25)26)13-18(17)23-20/h2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H,25,26).
What are the key properties of 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid?
3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).