2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone

C20H21NO2 — CID 91076200

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2cccc(CO)c2)=N1
InChIInChI=1S/C20H21NO2/c1-20(2)12-16-7-3-4-9-17(16)18(21-20)11-19(23)15-8-5-6-14(10-15)13-22/h3-10,22H,11-13H2,1-2H3
InChIKeyNFSNJXBKTHPNQB-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.58
Rot. Bonds4

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

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone (PubChem CID 91076200) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone
PubChem CID91076200
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2cccc(CO)c2)=N1
InChIInChI=1S/C20H21NO2/c1-20(2)12-16-7-3-4-9-17(16)18(21-20)11-19(23)15-8-5-6-14(10-15)13-22/h3-10,22H,11-13H2,1-2H3
InChIKeyNFSNJXBKTHPNQB-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

2-(3,3,5-trimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)cyclohexane-1,3-dione
CID 135420345
2-[1-(cyclohexylamino)ethylidene]-1H-indene-1,3(2H)-dione
CID 135441997
2-(1-{[2-(4-fluorophenyl)ethyl]amino}ethylidene)-1H-indene-1,3(2H)-dione
CID 135447512
1-benzoyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 135411682
3-Butyl-1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-4-hydroxynaphthalen-2-one
CID 337584
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
2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid
CID 91280852
3-[N-[(Z)-2-[2-(1,1-difluoroethyl)phenyl]pent-2-enyl]-C-methylcarbonimidoyl]benzoic acid
CID 166778008
1-(2-Carboxyphenyl)-3,4-dihydroisoquinoline hydrochloride
CID 129867986
2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid
CID 157126856
1H-Indene-1,3(2H)-dione, 2-[[(2-hydroxyethyl)amino]phenylmethylene]-
CID 135428310

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone (CID 91076200) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone is CC1(C)Cc2ccccc2C(CC(=O)c2cccc(CO)c2)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone?
The InChIKey is NFSNJXBKTHPNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-20(2)12-16-7-3-4-9-17(16)18(21-20)11-19(23)15-8-5-6-14(10-15)13-22/h3-10,22H,11-13H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone 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-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone is sourced from PubChem (CID 91076200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).