2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C21H27NO2 — CID 135404003

IUPAC2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC1(CC)Cc2ccccc2C(C2=C(O)CC(C)(C)CC2=O)=N1
InChIInChI=1S/C21H27NO2/c1-5-21(6-2)11-14-9-7-8-10-15(14)19(22-21)18-16(23)12-20(3,4)13-17(18)24/h7-10,23H,5-6,11-13H2,1-4H3
InChIKeyZNHXTTLNOCJJAM-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.79
Rot. Bonds3

About 2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135404003) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135404003
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC1(CC)Cc2ccccc2C(C2=C(O)CC(C)(C)CC2=O)=N1
InChIInChI=1S/C21H27NO2/c1-5-21(6-2)11-14-9-7-8-10-15(14)19(22-21)18-16(23)12-20(3,4)13-17(18)24/h7-10,23H,5-6,11-13H2,1-4H3
InChIKeyZNHXTTLNOCJJAM-UHFFFAOYSA-N
XLogP4.79
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135404003) is 2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCC1(CC)Cc2ccccc2C(C2=C(O)CC(C)(C)CC2=O)=N1.
What is the InChIKey of 2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ZNHXTTLNOCJJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-5-21(6-2)11-14-9-7-8-10-15(14)19(22-21)18-16(23)12-20(3,4)13-17(18)24/h7-10,23H,5-6,11-13H2,1-4H3.
What are the key properties of 2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 325.45 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethyl-4H-isoquinolin-1-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135404003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).