2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

C25H19N3O4 — CID 67041658

IUPAC2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4ccccc43)nc2c1
InChIInChI=1S/C25H19N3O4/c29-25(30)17-7-9-18-19(12-17)27-24(28-11-3-5-15-4-1-2-6-20(15)28)23(26-18)16-8-10-21-22(13-16)32-14-31-21/h1-2,4,6-10,12-13H,3,5,11,14H2,(H,29,30)
InChIKeyHLFUXGUPGUREQZ-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.81
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 67041658) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID67041658
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4ccccc43)nc2c1
InChIInChI=1S/C25H19N3O4/c29-25(30)17-7-9-18-19(12-17)27-24(28-11-3-5-15-4-1-2-6-20(15)28)23(26-18)16-8-10-21-22(13-16)32-14-31-21/h1-2,4,6-10,12-13H,3,5,11,14H2,(H,29,30)
InChIKeyHLFUXGUPGUREQZ-UHFFFAOYSA-N
XLogP4.81
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (CID 67041658) is 2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4ccccc43)nc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is HLFUXGUPGUREQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4/c29-25(30)17-7-9-18-19(12-17)27-24(28-11-3-5-15-4-1-2-6-20(15)28)23(26-18)16-8-10-21-22(13-16)32-14-31-21/h1-2,4,6-10,12-13H,3,5,11,14H2,(H,29,30).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of 4.81, 3 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-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 67041658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).