1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile

C21H23N3O — CID 91397256

IUPAC1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile
SMILESCC1(C)Cc2cc(C#N)c(C#N)cc2C(CC(=O)C2CCCCC2)=N1
InChIInChI=1S/C21H23N3O/c1-21(2)11-15-8-16(12-22)17(13-23)9-18(15)19(24-21)10-20(25)14-6-4-3-5-7-14/h8-9,14H,3-7,10-11H2,1-2H3
InChIKeyBBEKGOZVLIMFQQ-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.09
Rot. Bonds3

About 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile

1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile (PubChem CID 91397256) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile.

Molecular Properties

Compound Name1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile
PubChem CID91397256
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile
SMILESCC1(C)Cc2cc(C#N)c(C#N)cc2C(CC(=O)C2CCCCC2)=N1
InChIInChI=1S/C21H23N3O/c1-21(2)11-15-8-16(12-22)17(13-23)9-18(15)19(24-21)10-20(25)14-6-4-3-5-7-14/h8-9,14H,3-7,10-11H2,1-2H3
InChIKeyBBEKGOZVLIMFQQ-UHFFFAOYSA-N
XLogP4.09
TPSA77.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile?
The IUPAC name of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile (CID 91397256) is 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile.
What is the SMILES notation for 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile?
The canonical SMILES for 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile is CC1(C)Cc2cc(C#N)c(C#N)cc2C(CC(=O)C2CCCCC2)=N1.
What is the InChIKey of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile?
The InChIKey is BBEKGOZVLIMFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-21(2)11-15-8-16(12-22)17(13-23)9-18(15)19(24-21)10-20(25)14-6-4-3-5-7-14/h8-9,14H,3-7,10-11H2,1-2H3.
What are the key properties of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile?
1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile has a molecular weight of 333.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile is sourced from PubChem (CID 91397256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).