2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

C20H19N3O4 — CID 67042002

IUPAC2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O4/c1-11(2)23(3)19-18(12-5-7-16-17(9-12)27-10-26-16)21-14-6-4-13(20(24)25)8-15(14)22-19/h4-9,11H,10H2,1-3H3,(H,24,25)
InChIKeyYRKANMKKKIUCMP-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.57
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 67042002) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID67042002
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O4/c1-11(2)23(3)19-18(12-5-7-16-17(9-12)27-10-26-16)21-14-6-4-13(20(24)25)8-15(14)22-19/h4-9,11H,10H2,1-3H3,(H,24,25)
InChIKeyYRKANMKKKIUCMP-UHFFFAOYSA-N
XLogP3.57
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (CID 67042002) is 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is YRKANMKKKIUCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-11(2)23(3)19-18(12-5-7-16-17(9-12)27-10-26-16)21-14-6-4-13(20(24)25)8-15(14)22-19/h4-9,11H,10H2,1-3H3,(H,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 67042002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).