1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C20H21NO2 — CID 164785867

IUPAC1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccc(CCO)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C20H21NO2/c1-2-20(23)21-13-17-9-8-15(10-11-22)12-18(17)19(14-21)16-6-4-3-5-7-16/h2-9,12,19,22H,1,10-11,13-14H2/t19-/m0/s1
InChIKeyUCAWSMGRYOGSIM-IBGZPJMESA-N
MW307.39 g/mol
LogP2.88
Rot. Bonds4

About 1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 164785867) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID164785867
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccc(CCO)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C20H21NO2/c1-2-20(23)21-13-17-9-8-15(10-11-22)12-18(17)19(14-21)16-6-4-3-5-7-16/h2-9,12,19,22H,1,10-11,13-14H2/t19-/m0/s1
InChIKeyUCAWSMGRYOGSIM-IBGZPJMESA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(7,8-Dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 24901529
(3,5-dimethylphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 16043225
(2,3-dimethylphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 44414314
(3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11277152
(S)-2,2,2-trifluoro-1-(7-hydroxy-1,2,7,8,9,10-hexahydrobenzo[f]isoquinolin-3(4H)-yl)ethanone
CID 58597261
2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone
CID 70921078
2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone
CID 76826734
1-[6-[2-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one
CID 121258754
ethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone
CID 143186252
2,2,2-trifluoro-1-[7-(3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164015006
1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 170736160
1-[(3R)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 170736185

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 164785867) is 1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1Cc2ccc(CCO)cc2[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is UCAWSMGRYOGSIM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21NO2/c1-2-20(23)21-13-17-9-8-15(10-11-22)12-18(17)19(14-21)16-6-4-3-5-7-16/h2-9,12,19,22H,1,10-11,13-14H2/t19-/m0/s1.
What are the key properties of 1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 307.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 164785867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).