[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone

C19H23NO3 — CID 126809233

IUPAC[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone
SMILESCc1oc(C(C)C)cc1C(=O)N1CCc2ccccc2C1CO
InChIInChI=1S/C19H23NO3/c1-12(2)18-10-16(13(3)23-18)19(22)20-9-8-14-6-4-5-7-15(14)17(20)11-21/h4-7,10,12,17,21H,8-9,11H2,1-3H3
InChIKeyPHUKEYFJYTTYJJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.44
Rot. Bonds3

About [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone

[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone (PubChem CID 126809233) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone.

Molecular Properties

Compound Name[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone
PubChem CID126809233
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone
SMILESCc1oc(C(C)C)cc1C(=O)N1CCc2ccccc2C1CO
InChIInChI=1S/C19H23NO3/c1-12(2)18-10-16(13(3)23-18)19(22)20-9-8-14-6-4-5-7-15(14)17(20)11-21/h4-7,10,12,17,21H,8-9,11H2,1-3H3
InChIKeyPHUKEYFJYTTYJJ-UHFFFAOYSA-N
XLogP3.44
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 99822714
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227659
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5R)-5-methyloxolan-2-yl]methanone
CID 99822670
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 99822666
3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 86798429
(1R)-1-(hydroxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227559
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone
CID 99778060
(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97085974
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-6-yl)methanone
CID 86816395
2-methyl-1-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-1,4-diazepan-5-one
CID 56739388

Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone?
The IUPAC name of [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone (CID 126809233) is [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone.
What is the SMILES notation for [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone?
The canonical SMILES for [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone is Cc1oc(C(C)C)cc1C(=O)N1CCc2ccccc2C1CO.
What is the InChIKey of [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone?
The InChIKey is PHUKEYFJYTTYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12(2)18-10-16(13(3)23-18)19(22)20-9-8-14-6-4-5-7-15(14)17(20)11-21/h4-7,10,12,17,21H,8-9,11H2,1-3H3.
What are the key properties of [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone?
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone has a molecular weight of 313.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone is sourced from PubChem (CID 126809233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).