2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C17H21N3O — CID 81097650

IUPAC2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C17H21N3O/c21-17-8-4-3-5-13(17)12-20(10-9-17)16-11-18-14-6-1-2-7-15(14)19-16/h1-2,6-7,11,13,21H,3-5,8-10,12H2
InChIKeyYHWWAPXYWSKOCG-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.76
Rot. Bonds1

About 2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81097650) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81097650
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C17H21N3O/c21-17-8-4-3-5-13(17)12-20(10-9-17)16-11-18-14-6-1-2-7-15(14)19-16/h1-2,6-7,11,13,21H,3-5,8-10,12H2
InChIKeyYHWWAPXYWSKOCG-UHFFFAOYSA-N
XLogP2.76
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81097650) is 2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(c1cnc3ccccc3n1)CC2.
What is the InChIKey of 2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is YHWWAPXYWSKOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c21-17-8-4-3-5-13(17)12-20(10-9-17)16-11-18-14-6-1-2-7-15(14)19-16/h1-2,6-7,11,13,21H,3-5,8-10,12H2.
What are the key properties of 2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 283.37 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81097650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).