1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one

C22H27NO — CID 71567840

IUPAC1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one
SMILESCCCCC(=O)CC1c2ccccc2CCN1c1ccc(C)cc1
InChIInChI=1S/C22H27NO/c1-3-4-8-20(24)16-22-21-9-6-5-7-18(21)14-15-23(22)19-12-10-17(2)11-13-19/h5-7,9-13,22H,3-4,8,14-16H2,1-2H3
InChIKeyLIRIBJIIMZOKRE-UHFFFAOYSA-N
MW321.46 g/mol
LogP5.25
Rot. Bonds6

About 1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one

1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one (PubChem CID 71567840) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one
PubChem CID71567840
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one
SMILESCCCCC(=O)CC1c2ccccc2CCN1c1ccc(C)cc1
InChIInChI=1S/C22H27NO/c1-3-4-8-20(24)16-22-21-9-6-5-7-18(21)14-15-23(22)19-12-10-17(2)11-13-19/h5-7,9-13,22H,3-4,8,14-16H2,1-2H3
InChIKeyLIRIBJIIMZOKRE-UHFFFAOYSA-N
XLogP5.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one
CID 71567842
1-butyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 132543559
2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 134951940
2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 174775577
S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate
CID 135000085
1-(4-fluorophenyl)-2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanone
CID 132503091
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
CID 86955627
1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one
CID 70518138
3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 46095444
3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 97317221
1-(3,4-dihydro-2H-chromen-4-yl)hexan-2-one
CID 104769879
1-(fluoromethyl)-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 156774963

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one?
The IUPAC name of 1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one (CID 71567840) is 1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one.
What is the SMILES notation for 1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one?
The canonical SMILES for 1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one is CCCCC(=O)CC1c2ccccc2CCN1c1ccc(C)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one?
The InChIKey is LIRIBJIIMZOKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-3-4-8-20(24)16-22-21-9-6-5-7-18(21)14-15-23(22)19-12-10-17(2)11-13-19/h5-7,9-13,22H,3-4,8,14-16H2,1-2H3.
What are the key properties of 1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one?
1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one has a molecular weight of 321.46 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one is sourced from PubChem (CID 71567840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).