2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid

C15H20N2O3 — CID 81115228

IUPAC2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C15H20N2O3/c18-14(19)11-4-7-16-13(9-11)17-8-6-15(20)5-2-1-3-12(15)10-17/h4,7,9,12,20H,1-3,5-6,8,10H2,(H,18,19)
InChIKeyLORPQYPFCLVNJV-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.91
Rot. Bonds2

About 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid (PubChem CID 81115228) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid
PubChem CID81115228
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C15H20N2O3/c18-14(19)11-4-7-16-13(9-11)17-8-6-15(20)5-2-1-3-12(15)10-17/h4,7,9,12,20H,1-3,5-6,8,10H2,(H,18,19)
InChIKeyLORPQYPFCLVNJV-UHFFFAOYSA-N
XLogP1.91
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid with MolForge

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Related Compounds

2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81096167
2-(6-methylpyridazin-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81116309
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone
CID 110007829
2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyridine-4-carboxylic acid
CID 56874712
2-(4-cyclopentylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 62369629
2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097650
2-(3-amino-4-methyl-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097045
2-(3-methylpyrazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 83064795
2-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-4-carboxylic acid
CID 83832434
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide
CID 81099253
2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115050
2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81108646

Frequently Asked Questions

What is the IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid (CID 81115228) is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(N2CCC3(O)CCCCC3C2)c1.
What is the InChIKey of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid?
The InChIKey is LORPQYPFCLVNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14(19)11-4-7-16-13(9-11)17-8-6-15(20)5-2-1-3-12(15)10-17/h4,7,9,12,20H,1-3,5-6,8,10H2,(H,18,19).
What are the key properties of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid?
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 81115228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).