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

C20H24ClNO2 — CID 91383291

IUPAC6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde
SMILESCC1(C)Cc2cc(Cl)c(C=O)cc2C(CC(=O)C2CCCCC2)=N1
InChIInChI=1S/C20H24ClNO2/c1-20(2)11-14-9-17(21)15(12-23)8-16(14)18(22-20)10-19(24)13-6-4-3-5-7-13/h8-9,12-13H,3-7,10-11H2,1-2H3
InChIKeyWRDHJEOYSRXXBG-UHFFFAOYSA-N
MW345.87 g/mol
LogP4.82
Rot. Bonds4

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

6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde (PubChem CID 91383291) has the molecular formula C20H24ClNO2 and a molecular weight of 345.87 g/mol. Its IUPAC name is 6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde
PubChem CID91383291
Molecular FormulaC20H24ClNO2
Molecular Weight345.87 g/mol
Exact Mass345.15
IUPAC Name6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde
SMILESCC1(C)Cc2cc(Cl)c(C=O)cc2C(CC(=O)C2CCCCC2)=N1
InChIInChI=1S/C20H24ClNO2/c1-20(2)11-14-9-17(21)15(12-23)8-16(14)18(22-20)10-19(24)13-6-4-3-5-7-13/h8-9,12-13H,3-7,10-11H2,1-2H3
InChIKeyWRDHJEOYSRXXBG-UHFFFAOYSA-N
XLogP4.82
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde with MolForge

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Related Compounds

2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone
CID 91128294
1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone
CID 91304403
2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone
CID 91529608
2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone
CID 90715050
1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid
CID 91499407
1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
CID 91314046
1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91422686
1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
CID 91111798
1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone
CID 90838720
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone
CID 90817463
1-cyclohexyl-2-(5-methoxy-3,3-dimethylisoindol-1-yl)ethanone
CID 90948759
1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
CID 72628972

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde?
The IUPAC name of 6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde (CID 91383291) is 6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde.
What is the SMILES notation for 6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde?
The canonical SMILES for 6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde is CC1(C)Cc2cc(Cl)c(C=O)cc2C(CC(=O)C2CCCCC2)=N1.
What is the InChIKey of 6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde?
The InChIKey is WRDHJEOYSRXXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO2/c1-20(2)11-14-9-17(21)15(12-23)8-16(14)18(22-20)10-19(24)13-6-4-3-5-7-13/h8-9,12-13H,3-7,10-11H2,1-2H3.
What are the key properties of 6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde?
6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde has a molecular weight of 345.87 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde is sourced from PubChem (CID 91383291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).