3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile

C12H18N2O — CID 43620418

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H18N2O/c13-7-5-12(15)14-8-6-10-3-1-2-4-11(10)9-14/h10-11H,1-6,8-9H2
InChIKeyPYZLLHOHBAAEMK-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.94
Rot. Bonds1

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile (PubChem CID 43620418) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
PubChem CID43620418
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H18N2O/c13-7-5-12(15)14-8-6-10-3-1-2-4-11(10)9-14/h10-11H,1-6,8-9H2
InChIKeyPYZLLHOHBAAEMK-UHFFFAOYSA-N
XLogP1.94
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxopropanenitrile
CID 115559855
1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid
CID 170620640
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromopropan-1-one
CID 66795198
1-(2-cyanoacetyl)pyrrolidine-3-carboxamide
CID 104919327
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
3-(3-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 104920596
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
CID 43620227
3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile
CID 129497295
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone
CID 95358475
[1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid
CID 118077504
3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
CID 121202195
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 43133331

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile (CID 43620418) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile is N#CCC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile?
The InChIKey is PYZLLHOHBAAEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c13-7-5-12(15)14-8-6-10-3-1-2-4-11(10)9-14/h10-11H,1-6,8-9H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile has a molecular weight of 206.29 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 43620418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).