3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde

C20H19NO2 — CID 90946813

IUPAC3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde
SMILESCC1(C)Cc2ccc(C=O)cc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C20H19NO2/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/h3-10,13H,11-12H2,1-2H3
InChIKeyIDJAOMQWSVRYFC-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.90
Rot. Bonds4

About 3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde

3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde (PubChem CID 90946813) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde
PubChem CID90946813
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde
SMILESCC1(C)Cc2ccc(C=O)cc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C20H19NO2/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/h3-10,13H,11-12H2,1-2H3
InChIKeyIDJAOMQWSVRYFC-UHFFFAOYSA-N
XLogP3.90
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
1-Methyl-1,3-diphenylisoquinolin-4-one
CID 14570445
3,4-Dihydro-1-isoquinolinyl(phenyl)methanone
CID 12631416
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
4-[2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
CID 91132954
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone
CID 91148029

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde?
The IUPAC name of 3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde (CID 90946813) is 3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde.
What is the SMILES notation for 3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde?
The canonical SMILES for 3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde is CC1(C)Cc2ccc(C=O)cc2C(CC(=O)c2ccccc2)=N1.
What is the InChIKey of 3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde?
The InChIKey is IDJAOMQWSVRYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/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/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde?
3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde has a molecular weight of 305.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde is sourced from PubChem (CID 90946813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).