5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione

C21H27NO2 — CID 11836401

IUPAC5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione
SMILESCc1cc2c(cc1C)C(C1C(=O)CC(C)(C)CC1=O)=NC(C)(C)C2
InChIInChI=1S/C21H27NO2/c1-12-7-14-9-21(5,6)22-19(15(14)8-13(12)2)18-16(23)10-20(3,4)11-17(18)24/h7-8,18H,9-11H2,1-6H3
InChIKeyISCFEXMKKDTHNK-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.00
Rot. Bonds1

About 5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione

5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione (PubChem CID 11836401) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione
PubChem CID11836401
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione
SMILESCc1cc2c(cc1C)C(C1C(=O)CC(C)(C)CC1=O)=NC(C)(C)C2
InChIInChI=1S/C21H27NO2/c1-12-7-14-9-21(5,6)22-19(15(14)8-13(12)2)18-16(23)10-20(3,4)11-17(18)24/h7-8,18H,9-11H2,1-6H3
InChIKeyISCFEXMKKDTHNK-UHFFFAOYSA-N
XLogP4.00
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione with MolForge

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Related Compounds

1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
CID 2865089
2-Propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 139597720
1-(4,4-Dimethyl-2,6-dioxocyclohexyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 14947009
1-(alpha-Acetylbenzyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 78436461
2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 54546894
1-(1-adamantyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 90688595
1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91138069
1-cyclohexyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91159180
1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91335129
3-Butyl-7-phenyl-4a,6,7,8-tetrahydroquinoline-2,4,5-trione
CID 145918784
1-(4,4-Dimethylcyclohexa-2,6-dion-1-yl)-3,4-dihydroisoquinoline
CID 129798767
phenyl-(3,3,7-trimethyl-4H-isoquinolin-1-yl)methanone
CID 134849290

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione (CID 11836401) is 5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione is Cc1cc2c(cc1C)C(C1C(=O)CC(C)(C)CC1=O)=NC(C)(C)C2.
What is the InChIKey of 5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione?
The InChIKey is ISCFEXMKKDTHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-12-7-14-9-21(5,6)22-19(15(14)8-13(12)2)18-16(23)10-20(3,4)11-17(18)24/h7-8,18H,9-11H2,1-6H3.
What are the key properties of 5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione?
5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione has a molecular weight of 325.45 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 11836401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).