3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile

C14H22N2O — CID 102726312

IUPAC3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H22N2O/c1-14(2,10-15)13(17)16-9-5-7-11-6-3-4-8-12(11)16/h11-12H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyVUNHVDNIBRWSLR-VXGBXAGGSA-N
MW234.34 g/mol
LogP2.72
Rot. Bonds1

About 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 102726312) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
PubChem CID102726312
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H22N2O/c1-14(2,10-15)13(17)16-9-5-7-11-6-3-4-8-12(11)16/h11-12H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyVUNHVDNIBRWSLR-VXGBXAGGSA-N
XLogP2.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile with MolForge

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Launch Full Analysis

Related Compounds

1-(2-cyclohexylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 64593206
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one
CID 114328811
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 102725644
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylbutan-1-one
CID 79810919
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)-2-methylpropan-1-one
CID 82747461
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide
CID 102726414
cyclobutyl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 110871989
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one
CID 102726190
N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 115575763
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 115695145
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile (CID 102726312) is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile is CC(C)(C#N)C(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is VUNHVDNIBRWSLR-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22N2O/c1-14(2,10-15)13(17)16-9-5-7-11-6-3-4-8-12(11)16/h11-12H,3-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 234.34 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 102726312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).