3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid

C23H26N4O3 — CID 67041645

IUPAC3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H26N4O3/c1-15(2)26(3)22-21(24-19-9-6-17(23(28)29)14-20(19)25-22)16-4-7-18(8-5-16)27-10-12-30-13-11-27/h4-9,14-15H,10-13H2,1-3H3,(H,28,29)
InChIKeyVBZITIJQDVOHQY-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.68
Rot. Bonds5

About 3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid

3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid (PubChem CID 67041645) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid
PubChem CID67041645
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H26N4O3/c1-15(2)26(3)22-21(24-19-9-6-17(23(28)29)14-20(19)25-22)16-4-7-18(8-5-16)27-10-12-30-13-11-27/h4-9,14-15H,10-13H2,1-3H3,(H,28,29)
InChIKeyVBZITIJQDVOHQY-UHFFFAOYSA-N
XLogP3.68
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid (CID 67041645) is 3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid?
The InChIKey is VBZITIJQDVOHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15(2)26(3)22-21(24-19-9-6-17(23(28)29)14-20(19)25-22)16-4-7-18(8-5-16)27-10-12-30-13-11-27/h4-9,14-15H,10-13H2,1-3H3,(H,28,29).
What are the key properties of 3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid?
3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid has a molecular weight of 406.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)amino]-2-(4-morpholin-4-ylphenyl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 67041645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).