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

C26H21N3O5 — CID 70645697

IUPAC2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESCOc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N3O5/c1-32-18-6-8-21-15(11-18)3-2-10-29(21)25-24(16-5-9-22-23(13-16)34-14-33-22)27-19-7-4-17(26(30)31)12-20(19)28-25/h4-9,11-13H,2-3,10,14H2,1H3,(H,30,31)
InChIKeyCCZOZNNOETWPKO-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.82
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645697) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID70645697
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESCOc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N3O5/c1-32-18-6-8-21-15(11-18)3-2-10-29(21)25-24(16-5-9-22-23(13-16)34-14-33-22)27-19-7-4-17(26(30)31)12-20(19)28-25/h4-9,11-13H,2-3,10,14H2,1H3,(H,30,31)
InChIKeyCCZOZNNOETWPKO-UHFFFAOYSA-N
XLogP4.82
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)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-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (CID 70645697) is 2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is COc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is CCZOZNNOETWPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-32-18-6-8-21-15(11-18)3-2-10-29(21)25-24(16-5-9-22-23(13-16)34-14-33-22)27-19-7-4-17(26(30)31)12-20(19)28-25/h4-9,11-13H,2-3,10,14H2,1H3,(H,30,31).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid has a molecular weight of 455.47 g/mol, XLogP of 4.82, 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-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).