1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one

C23H28N2O2 — CID 90307294

IUPAC1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one
SMILESO=C1CC(c2ccccc2)CCN1C[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O2/c26-22(16-24-12-10-19-8-4-5-9-21(19)15-24)17-25-13-11-20(14-23(25)27)18-6-2-1-3-7-18/h1-9,20,22,26H,10-17H2/t20?,22-/m0/s1
InChIKeyJGLKMORHYGTOQD-IAXKEJLGSA-N
MW364.49 g/mol
LogP2.81
Rot. Bonds5

About 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one

1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one (PubChem CID 90307294) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one.

Molecular Properties

Compound Name1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one
PubChem CID90307294
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one
SMILESO=C1CC(c2ccccc2)CCN1C[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O2/c26-22(16-24-12-10-19-8-4-5-9-21(19)15-24)17-25-13-11-20(14-23(25)27)18-6-2-1-3-7-18/h1-9,20,22,26H,10-17H2/t20?,22-/m0/s1
InChIKeyJGLKMORHYGTOQD-IAXKEJLGSA-N
XLogP2.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-4-hydroxy-3-(4-phenylpiperidin-1-yl)piperidin-1-yl]-phenylmethanone
CID 10316732
2-(2-(1-benzylpiperidin-4-yl)ethyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 10337833
2-[(1-Phenylmethyl-4-piperidyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline
CID 14405661
2-(2-(1-benzylpiperidin-4-yl)ethyl)-1,2-dihydroisoquinolin-3(4H)-one
CID 10066364
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-(piperazin-1-ylmethyl)benzamide
CID 76900610
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-((4-methyl piperazin-1-yl)methyl)benzamide
CID 76900611
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-(morpholinomethyl)benzamide
CID 76901174
(S)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)benzamide
CID 76902885
4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide
CID 76903446
3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide
CID 76903449
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylacetamide
CID 90328755
[(3R,4R)-3-hydroxy-4-(4-phenylpiperidin-1-yl)piperidin-1-yl]-phenylmethanone;hydrochloride
CID 49861238

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one?
The IUPAC name of 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one (CID 90307294) is 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one.
What is the SMILES notation for 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one?
The canonical SMILES for 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one is O=C1CC(c2ccccc2)CCN1C[C@@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one?
The InChIKey is JGLKMORHYGTOQD-IAXKEJLGSA-N. The full InChI is InChI=1S/C23H28N2O2/c26-22(16-24-12-10-19-8-4-5-9-21(19)15-24)17-25-13-11-20(14-23(25)27)18-6-2-1-3-7-18/h1-9,20,22,26H,10-17H2/t20?,22-/m0/s1.
What are the key properties of 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one?
1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one has a molecular weight of 364.49 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one is sourced from PubChem (CID 90307294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).