1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile

C20H24N2O — CID 90824474

IUPAC1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile
SMILESCC1(C)Cc2ccc(C#N)cc2C(CC(=O)C2CCCCC2)=N1
InChIInChI=1S/C20H24N2O/c1-20(2)12-16-9-8-14(13-21)10-17(16)18(22-20)11-19(23)15-6-4-3-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3
InChIKeyRFJFWFSPAIJKGG-UHFFFAOYSA-N
MW308.43 g/mol
LogP4.22
Rot. Bonds3

About 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile

1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile (PubChem CID 90824474) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile
PubChem CID90824474
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile
SMILESCC1(C)Cc2ccc(C#N)cc2C(CC(=O)C2CCCCC2)=N1
InChIInChI=1S/C20H24N2O/c1-20(2)12-16-9-8-14(13-21)10-17(16)18(22-20)11-19(23)15-6-4-3-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3
InChIKeyRFJFWFSPAIJKGG-UHFFFAOYSA-N
XLogP4.22
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile?
The IUPAC name of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile (CID 90824474) is 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile?
The canonical SMILES for 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile is CC1(C)Cc2ccc(C#N)cc2C(CC(=O)C2CCCCC2)=N1.
What is the InChIKey of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile?
The InChIKey is RFJFWFSPAIJKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-20(2)12-16-9-8-14(13-21)10-17(16)18(22-20)11-19(23)15-6-4-3-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3.
What are the key properties of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile?
1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile has a molecular weight of 308.43 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 90824474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).