2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone

C20H21NO2 — CID 91235208

IUPAC2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone
SMILESCC1(C)Cc2ccc(CO)cc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C20H21NO2/c1-20(2)12-16-9-8-14(13-22)10-17(16)18(21-20)11-19(23)15-6-4-3-5-7-15/h3-10,22H,11-13H2,1-2H3
InChIKeyVQUCYXOQQSSVFJ-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.58
Rot. Bonds4

About 2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone

2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone (PubChem CID 91235208) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone
PubChem CID91235208
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone
SMILESCC1(C)Cc2ccc(CO)cc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C20H21NO2/c1-20(2)12-16-9-8-14(13-22)10-17(16)18(21-20)11-19(23)15-6-4-3-5-7-15/h3-10,22H,11-13H2,1-2H3
InChIKeyVQUCYXOQQSSVFJ-UHFFFAOYSA-N
XLogP3.58
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
CID 44275156
4-[[(E)-Allyloxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10135960
4-[[(E)-Ethoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10620598
4-[(Z)-N-ethoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10644298
4-[5-(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid
CID 11810942
4-[3-(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
CID 9999665
1-benzoyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 135411682
4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
CID 54582409
rac-4-[(3-(8,8-Dimethyl-5-phenyl-7,8-dihydronaphthalen-2-yl)-4,5-dihydroisoxazol-5-yl)]benzoic Acid
CID 54586266
2-(3,4-Dihydroisoquinolin-1-yl) benzoic acid
CID 71518066
16-[Hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione
CID 1040298
1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone
CID 89191569

Frequently Asked Questions

What is the IUPAC name of 2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone?
The IUPAC name of 2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone (CID 91235208) is 2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone is CC1(C)Cc2ccc(CO)cc2C(CC(=O)c2ccccc2)=N1.
What is the InChIKey of 2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone?
The InChIKey is VQUCYXOQQSSVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-20(2)12-16-9-8-14(13-22)10-17(16)18(21-20)11-19(23)15-6-4-3-5-7-15/h3-10,22H,11-13H2,1-2H3.
What are the key properties of 2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone?
2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone has a molecular weight of 307.39 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone is sourced from PubChem (CID 91235208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).