2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone

C20H27NO — CID 90817463

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone
SMILESC[C@@H]1CCCC[C@H]1C(=O)CC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C20H27NO/c1-14-8-4-6-10-16(14)19(22)12-18-17-11-7-5-9-15(17)13-20(2,3)21-18/h5,7,9,11,14,16H,4,6,8,10,12-13H2,1-3H3/t14-,16-/m1/s1
InChIKeyOEAYICKYRYYCKA-GDBMZVCRSA-N
MW297.44 g/mol
LogP4.60
Rot. Bonds3

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone (PubChem CID 90817463) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone
PubChem CID90817463
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone
SMILESC[C@@H]1CCCC[C@H]1C(=O)CC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C20H27NO/c1-14-8-4-6-10-16(14)19(22)12-18-17-11-7-5-9-15(17)13-20(2,3)21-18/h5,7,9,11,14,16H,4,6,8,10,12-13H2,1-3H3/t14-,16-/m1/s1
InChIKeyOEAYICKYRYYCKA-GDBMZVCRSA-N
XLogP4.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone with MolForge

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Related Compounds

1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91422686
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone
CID 90913884
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 6937620
N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine
CID 1238937
1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
CID 91314046
2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
CID 91607505
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone
CID 91599360
3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline
CID 711936
2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone
CID 90715050
2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone
CID 91529608
1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid
CID 91499407
3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline
CID 846389

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone (CID 90817463) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone is C[C@@H]1CCCC[C@H]1C(=O)CC1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone?
The InChIKey is OEAYICKYRYYCKA-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H27NO/c1-14-8-4-6-10-16(14)19(22)12-18-17-11-7-5-9-15(17)13-20(2,3)21-18/h5,7,9,11,14,16H,4,6,8,10,12-13H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone has a molecular weight of 297.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone is sourced from PubChem (CID 90817463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).