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

C25H18ClN3O4 — CID 70645698

IUPAC2-(1,3-benzodioxol-5-yl)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4cc(Cl)ccc43)nc2c1
InChIInChI=1S/C25H18ClN3O4/c26-17-5-7-20-14(10-17)2-1-9-29(20)24-23(15-4-8-21-22(12-15)33-13-32-21)27-18-6-3-16(25(30)31)11-19(18)28-24/h3-8,10-12H,1-2,9,13H2,(H,30,31)
InChIKeyKBXRFVHMHKGAQS-UHFFFAOYSA-N
MW459.89 g/mol
LogP5.46
Rot. Bonds3

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

2-(1,3-benzodioxol-5-yl)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645698) has the molecular formula C25H18ClN3O4 and a molecular weight of 459.89 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID70645698
Molecular FormulaC25H18ClN3O4
Molecular Weight459.89 g/mol
Exact Mass459.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4cc(Cl)ccc43)nc2c1
InChIInChI=1S/C25H18ClN3O4/c26-17-5-7-20-14(10-17)2-1-9-29(20)24-23(15-4-8-21-22(12-15)33-13-32-21)27-18-6-3-16(25(30)31)11-19(18)28-24/h3-8,10-12H,1-2,9,13H2,(H,30,31)
InChIKeyKBXRFVHMHKGAQS-UHFFFAOYSA-N
XLogP5.46
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 55.46
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-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (CID 70645698) is 2-(1,3-benzodioxol-5-yl)-3-(6-chloro-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-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4cc(Cl)ccc43)nc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is KBXRFVHMHKGAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4/c26-17-5-7-20-14(10-17)2-1-9-29(20)24-23(15-4-8-21-22(12-15)33-13-32-21)27-18-6-3-16(25(30)31)11-19(18)28-24/h3-8,10-12H,1-2,9,13H2,(H,30,31).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid has a molecular weight of 459.89 g/mol, XLogP of 5.46, 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-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).