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

C26H20ClN3O4 — CID 70645709

IUPAC3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4cc(Cl)ccc43)nc2c1
InChIInChI=1S/C26H20ClN3O4/c27-18-5-7-21-15(12-18)2-1-9-30(21)25-24(16-4-8-22-23(14-16)34-11-10-33-22)28-19-6-3-17(26(31)32)13-20(19)29-25/h3-8,12-14H,1-2,9-11H2,(H,31,32)
InChIKeyMEUBSGVSESNONO-UHFFFAOYSA-N
MW473.92 g/mol
LogP5.50
Rot. Bonds3

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

3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645709) has the molecular formula C26H20ClN3O4 and a molecular weight of 473.92 g/mol. Its IUPAC name is 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid
PubChem CID70645709
Molecular FormulaC26H20ClN3O4
Molecular Weight473.92 g/mol
Exact Mass473.11
IUPAC Name3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4cc(Cl)ccc43)nc2c1
InChIInChI=1S/C26H20ClN3O4/c27-18-5-7-21-15(12-18)2-1-9-30(21)25-24(16-4-8-22-23(14-16)34-11-10-33-22)28-19-6-3-17(26(31)32)13-20(19)29-25/h3-8,12-14H,1-2,9-11H2,(H,31,32)
InChIKeyMEUBSGVSESNONO-UHFFFAOYSA-N
XLogP5.50
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.92
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid (CID 70645709) is 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4cc(Cl)ccc43)nc2c1.
What is the InChIKey of 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid?
The InChIKey is MEUBSGVSESNONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O4/c27-18-5-7-21-15(12-18)2-1-9-30(21)25-24(16-4-8-22-23(14-16)34-11-10-33-22)28-19-6-3-17(26(31)32)13-20(19)29-25/h3-8,12-14H,1-2,9-11H2,(H,31,32).
What are the key properties of 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid?
3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid has a molecular weight of 473.92 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).