2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione

C19H23NO2 — CID 14947009

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2=NC(C)(C)Cc3ccccc32)C(=O)C1
InChIInChI=1S/C19H23NO2/c1-18(2)10-14(21)16(15(22)11-18)17-13-8-6-5-7-12(13)9-19(3,4)20-17/h5-8,16H,9-11H2,1-4H3
InChIKeyAWTBJVCXGUKLPZ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.38
Rot. Bonds1

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 14947009) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID14947009
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2=NC(C)(C)Cc3ccccc32)C(=O)C1
InChIInChI=1S/C19H23NO2/c1-18(2)10-14(21)16(15(22)11-18)17-13-8-6-5-7-12(13)9-19(3,4)20-17/h5-8,16H,9-11H2,1-4H3
InChIKeyAWTBJVCXGUKLPZ-UHFFFAOYSA-N
XLogP3.38
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione (CID 14947009) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C2=NC(C)(C)Cc3ccccc32)C(=O)C1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is AWTBJVCXGUKLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-18(2)10-14(21)16(15(22)11-18)17-13-8-6-5-7-12(13)9-19(3,4)20-17/h5-8,16H,9-11H2,1-4H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 297.40 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 14947009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).