2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid

C24H25N3O2 — CID 174656203

IUPAC2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccc(N4CCCC5CCCCC54)c3)cnc2c1
InChIInChI=1S/C24H25N3O2/c28-24(29)18-10-11-20-21(14-18)25-15-22(26-20)17-6-3-8-19(13-17)27-12-4-7-16-5-1-2-9-23(16)27/h3,6,8,10-11,13-16,23H,1-2,4-5,7,9,12H2,(H,28,29)
InChIKeyCJJPCMIMWQDJRY-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.15
Rot. Bonds3

About 2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid

2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid (PubChem CID 174656203) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid
PubChem CID174656203
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccc(N4CCCC5CCCCC54)c3)cnc2c1
InChIInChI=1S/C24H25N3O2/c28-24(29)18-10-11-20-21(14-18)25-15-22(26-20)17-6-3-8-19(13-17)27-12-4-7-16-5-1-2-9-23(16)27/h3,6,8,10-11,13-16,23H,1-2,4-5,7,9,12H2,(H,28,29)
InChIKeyCJJPCMIMWQDJRY-UHFFFAOYSA-N
XLogP5.15
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid with MolForge

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Related Compounds

2-[3-[cyclopropyl(methyl)amino]phenyl]quinoxaline-6-carboxylic acid
CID 175276154
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pyridine-2-carboxylic acid
CID 102726689
2-(3-pyrrolidin-1-ylphenyl)quinoxaline
CID 168513067
3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120354
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone
CID 102726719
3-(4-chlorophenyl)quinoxaline-6-carboxylic acid
CID 146673768
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid
CID 102727692
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid
CID 102727707
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 65390325
2-cyclohexyl-1-phenylpiperidine
CID 11736671
3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120298
3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
CID 110120276

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid (CID 174656203) is 2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3cccc(N4CCCC5CCCCC54)c3)cnc2c1.
What is the InChIKey of 2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid?
The InChIKey is CJJPCMIMWQDJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c28-24(29)18-10-11-20-21(14-18)25-15-22(26-20)17-6-3-8-19(13-17)27-12-4-7-16-5-1-2-9-23(16)27/h3,6,8,10-11,13-16,23H,1-2,4-5,7,9,12H2,(H,28,29).
What are the key properties of 2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid?
2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 174656203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).