6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile

C16H21N3O — CID 136557293

IUPAC6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile
SMILESCc1nc(N2CCC(O)C3CCCCC32)ccc1C#N
InChIInChI=1S/C16H21N3O/c1-11-12(10-17)6-7-16(18-11)19-9-8-15(20)13-4-2-3-5-14(13)19/h6-7,13-15,20H,2-5,8-9H2,1H3
InChIKeyWJLZKNWTFNEBKT-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.39
Rot. Bonds1

About 6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile

6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile (PubChem CID 136557293) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile
PubChem CID136557293
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile
SMILESCc1nc(N2CCC(O)C3CCCCC32)ccc1C#N
InChIInChI=1S/C16H21N3O/c1-11-12(10-17)6-7-16(18-11)19-9-8-15(20)13-4-2-3-5-14(13)19/h6-7,13-15,20H,2-5,8-9H2,1H3
InChIKeyWJLZKNWTFNEBKT-UHFFFAOYSA-N
XLogP2.39
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile (CID 136557293) is 6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile is Cc1nc(N2CCC(O)C3CCCCC32)ccc1C#N.
What is the InChIKey of 6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile?
The InChIKey is WJLZKNWTFNEBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-12(10-17)6-7-16(18-11)19-9-8-15(20)13-4-2-3-5-14(13)19/h6-7,13-15,20H,2-5,8-9H2,1H3.
What are the key properties of 6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile?
6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 136557293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).