1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C16H23N3O2 — CID 114474547

IUPAC1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCc1ncc(N2C(C(=O)O)CCC3CCCCC32)nc1C
InChIInChI=1S/C16H23N3O2/c1-10-11(2)18-15(9-17-10)19-13-6-4-3-5-12(13)7-8-14(19)16(20)21/h9,12-14H,3-8H2,1-2H3,(H,20,21)
InChIKeyOOTXFBFUAOMOCI-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.71
Rot. Bonds2

About 1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 114474547) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID114474547
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCc1ncc(N2C(C(=O)O)CCC3CCCCC32)nc1C
InChIInChI=1S/C16H23N3O2/c1-10-11(2)18-15(9-17-10)19-13-6-4-3-5-12(13)7-8-14(19)16(20)21/h9,12-14H,3-8H2,1-2H3,(H,20,21)
InChIKeyOOTXFBFUAOMOCI-UHFFFAOYSA-N
XLogP2.71
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-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 1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 114474547) is 1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is Cc1ncc(N2C(C(=O)O)CCC3CCCCC32)nc1C.
What is the InChIKey of 1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is OOTXFBFUAOMOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-10-11(2)18-15(9-17-10)19-13-6-4-3-5-12(13)7-8-14(19)16(20)21/h9,12-14H,3-8H2,1-2H3,(H,20,21).
What are the key properties of 1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 114474547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).