5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane

C15H24N2O — CID 142397870

IUPAC5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane
SMILESCC.CC12C=C(C#N)C(=O)C(C)(C)C1CCNC2
InChIInChI=1S/C13H18N2O.C2H6/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16;1-2/h6,10,15H,4-5,8H2,1-3H3;1-2H3
InChIKeyQCFIZGLIIWWSKP-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.69
Rot. Bonds

About 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane

5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane (PubChem CID 142397870) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane.

Molecular Properties

Compound Name5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane
PubChem CID142397870
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane
SMILESCC.CC12C=C(C#N)C(=O)C(C)(C)C1CCNC2
InChIInChI=1S/C13H18N2O.C2H6/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16;1-2/h6,10,15H,4-5,8H2,1-3H3;1-2H3
InChIKeyQCFIZGLIIWWSKP-UHFFFAOYSA-N
XLogP2.69
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(4aS,8aR)-2-(2-fluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187208
(4aS,8aR)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187593
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187610
(4aR,8aS)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187883
(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187962
2-(2,2-Difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135194709
(4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 142398059
(8aS)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 166723293
2-(2,2-Difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile
CID 142398041
(4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 147906104
(8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile
CID 162608458
(4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187272

Frequently Asked Questions

What is the IUPAC name of 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane?
The IUPAC name of 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane (CID 142397870) is 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane.
What is the SMILES notation for 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane?
The canonical SMILES for 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane is CC.CC12C=C(C#N)C(=O)C(C)(C)C1CCNC2.
What is the InChIKey of 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane?
The InChIKey is QCFIZGLIIWWSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O.C2H6/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16;1-2/h6,10,15H,4-5,8H2,1-3H3;1-2H3.
What are the key properties of 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane?
5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane has a molecular weight of 248.37 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;ethane is sourced from PubChem (CID 142397870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).