2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile

C17H23N3O — CID 81107513

IUPAC2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C17H23N3O/c1-12-9-13(2)19-16(15(12)10-18)20-8-7-17(21)6-4-3-5-14(17)11-20/h9,14,21H,3-8,11H2,1-2H3
InChIKeySXPMBNRUCNOCAD-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.70
Rot. Bonds1

About 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 81107513) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID81107513
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C17H23N3O/c1-12-9-13(2)19-16(15(12)10-18)20-8-7-17(21)6-4-3-5-14(17)11-20/h9,14,21H,3-8,11H2,1-2H3
InChIKeySXPMBNRUCNOCAD-UHFFFAOYSA-N
XLogP2.70
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile with MolForge

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Related Compounds

2-(4-Benzylpiperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 2976184
2-[3-(4-Fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-4,6-dimethylpyrid ine-3-carbonitrile
CID 6484053
6-[4-(Hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 56740030
6-[3-(2-Fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 56752249
6-[4-(Hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 56755220
(4aR*,8aR*)-7-(3-cyano-6-methylpyridin-2-yl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide
CID 72864685
1-Ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3801256
6-(5-Imino-2,4-dimethyl-benzo[b][1,8]naphthyridin-10-yl)hexan-1-ol
CID 393121
2-[3-(3-Fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 43811464
2-[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylnicotinonitrile
CID 70765411
6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile
CID 136557293
2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile
CID 164634947

Frequently Asked Questions

What is the IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile (CID 81107513) is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCC3(O)CCCCC3C2)n1.
What is the InChIKey of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is SXPMBNRUCNOCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12-9-13(2)19-16(15(12)10-18)20-8-7-17(21)6-4-3-5-14(17)11-20/h9,14,21H,3-8,11H2,1-2H3.
What are the key properties of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile?
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 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)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 81107513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).