2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone

C20H28N2O — CID 91529608

IUPAC2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone
SMILESCc1cc2c(cc1N)C(CC(=O)C1CCCCC1)=NC(C)(C)C2
InChIInChI=1S/C20H28N2O/c1-13-9-15-12-20(2,3)22-18(16(15)10-17(13)21)11-19(23)14-7-5-4-6-8-14/h9-10,14H,4-8,11-12,21H2,1-3H3
InChIKeyTWXJJROMLCHASM-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.24
Rot. Bonds3

About 2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone

2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone (PubChem CID 91529608) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone.

Molecular Properties

Compound Name2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone
PubChem CID91529608
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone
SMILESCc1cc2c(cc1N)C(CC(=O)C1CCCCC1)=NC(C)(C)C2
InChIInChI=1S/C20H28N2O/c1-13-9-15-12-20(2,3)22-18(16(15)10-17(13)21)11-19(23)14-7-5-4-6-8-14/h9-10,14H,4-8,11-12,21H2,1-3H3
InChIKeyTWXJJROMLCHASM-UHFFFAOYSA-N
XLogP4.24
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone with MolForge

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Related Compounds

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-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone
CID 91304403
2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone
CID 91128294
6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde
CID 91383291
1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
CID 91314046
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
1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91422686
2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 69213010
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

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone?
The IUPAC name of 2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone (CID 91529608) is 2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone.
What is the SMILES notation for 2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone?
The canonical SMILES for 2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone is Cc1cc2c(cc1N)C(CC(=O)C1CCCCC1)=NC(C)(C)C2.
What is the InChIKey of 2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone?
The InChIKey is TWXJJROMLCHASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-13-9-15-12-20(2,3)22-18(16(15)10-17(13)21)11-19(23)14-7-5-4-6-8-14/h9-10,14H,4-8,11-12,21H2,1-3H3.
What are the key properties of 2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone?
2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone has a molecular weight of 312.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone is sourced from PubChem (CID 91529608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).