2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

C21H21N3O4 — CID 67042166

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O4/c1-12(2)24(3)20-19(13-5-7-17-18(11-13)28-9-8-27-17)22-15-6-4-14(21(25)26)10-16(15)23-20/h4-7,10-12H,8-9H2,1-3H3,(H,25,26)
InChIKeyRCCVMGLYQAFOIY-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.61
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 67042166) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID67042166
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O4/c1-12(2)24(3)20-19(13-5-7-17-18(11-13)28-9-8-27-17)22-15-6-4-14(21(25)26)10-16(15)23-20/h4-7,10-12H,8-9H2,1-3H3,(H,25,26)
InChIKeyRCCVMGLYQAFOIY-UHFFFAOYSA-N
XLogP3.61
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (CID 67042166) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is RCCVMGLYQAFOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12(2)24(3)20-19(13-5-7-17-18(11-13)28-9-8-27-17)22-15-6-4-14(21(25)26)10-16(15)23-20/h4-7,10-12H,8-9H2,1-3H3,(H,25,26).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 67042166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).