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

C20H25NO2 — CID 91533506

IUPAC1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde
SMILESCC1(C)Cc2ccc(C=O)cc2C(CC(=O)C2CCCCC2)=N1
InChIInChI=1S/C20H25NO2/c1-20(2)12-16-9-8-14(13-22)10-17(16)18(21-20)11-19(23)15-6-4-3-5-7-15/h8-10,13,15H,3-7,11-12H2,1-2H3
InChIKeyZOIGFCQNQWYFMG-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.16
Rot. Bonds4

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

1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde (PubChem CID 91533506) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde
PubChem CID91533506
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde
SMILESCC1(C)Cc2ccc(C=O)cc2C(CC(=O)C2CCCCC2)=N1
InChIInChI=1S/C20H25NO2/c1-20(2)12-16-9-8-14(13-22)10-17(16)18(21-20)11-19(23)15-6-4-3-5-7-15/h8-10,13,15H,3-7,11-12H2,1-2H3
InChIKeyZOIGFCQNQWYFMG-UHFFFAOYSA-N
XLogP4.16
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
2,3-Dihydro-1-aza-benzo[de]anthracen-7-one
CID 636991
1-(alpha-Acetylbenzyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 78436461
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one
CID 22290558
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 90779371
2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90826882
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-fluorophenyl)ethanone
CID 90975039
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone
CID 91061337
2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91217369
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91272219
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-fluorophenyl)ethanone
CID 91273677
2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone
CID 91322648

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde?
The IUPAC name of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde (CID 91533506) is 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde.
What is the SMILES notation for 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde?
The canonical SMILES for 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde is CC1(C)Cc2ccc(C=O)cc2C(CC(=O)C2CCCCC2)=N1.
What is the InChIKey of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde?
The InChIKey is ZOIGFCQNQWYFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-20(2)12-16-9-8-14(13-22)10-17(16)18(21-20)11-19(23)15-6-4-3-5-7-15/h8-10,13,15H,3-7,11-12H2,1-2H3.
What are the key properties of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde?
1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde has a molecular weight of 311.43 g/mol, XLogP of 4.16, 4 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-carbaldehyde is sourced from PubChem (CID 91533506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).