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

C18H17N3O5 — CID 70659496

IUPAC2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid
SMILESCC(C)N(C)c1nc2oc(C(=O)O)cc2nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O5/c1-9(2)21(3)16-15(10-4-5-12-13(6-10)25-8-24-12)19-11-7-14(18(22)23)26-17(11)20-16/h4-7,9H,8H2,1-3H3,(H,22,23)
InChIKeyYXQMWPHGDWDOOB-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.16
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid (PubChem CID 70659496) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid
PubChem CID70659496
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid
SMILESCC(C)N(C)c1nc2oc(C(=O)O)cc2nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O5/c1-9(2)21(3)16-15(10-4-5-12-13(6-10)25-8-24-12)19-11-7-14(18(22)23)26-17(11)20-16/h4-7,9H,8H2,1-3H3,(H,22,23)
InChIKeyYXQMWPHGDWDOOB-UHFFFAOYSA-N
XLogP3.16
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid (CID 70659496) is 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid is CC(C)N(C)c1nc2oc(C(=O)O)cc2nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid?
The InChIKey is YXQMWPHGDWDOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-9(2)21(3)16-15(10-4-5-12-13(6-10)25-8-24-12)19-11-7-14(18(22)23)26-17(11)20-16/h4-7,9H,8H2,1-3H3,(H,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid has a molecular weight of 355.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid is sourced from PubChem (CID 70659496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).