5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one

C26H33N3O2 — CID 170163358

IUPAC5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESO=C1c2ccc(C3CCN([C@H](CO)c4ccccc4)CC3)cc2CN1C1CCCNC1
InChIInChI=1S/C26H33N3O2/c30-18-25(20-5-2-1-3-6-20)28-13-10-19(11-14-28)21-8-9-24-22(15-21)17-29(26(24)31)23-7-4-12-27-16-23/h1-3,5-6,8-9,15,19,23,25,27,30H,4,7,10-14,16-18H2/t23?,25-/m1/s1
InChIKeyUTHGIJYHSRUHMZ-XSWBTSGESA-N
MW419.57 g/mol
LogP3.31
Rot. Bonds5

About 5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one

5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 170163358) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one
PubChem CID170163358
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESO=C1c2ccc(C3CCN([C@H](CO)c4ccccc4)CC3)cc2CN1C1CCCNC1
InChIInChI=1S/C26H33N3O2/c30-18-25(20-5-2-1-3-6-20)28-13-10-19(11-14-28)21-8-9-24-22(15-21)17-29(26(24)31)23-7-4-12-27-16-23/h1-3,5-6,8-9,15,19,23,25,27,30H,4,7,10-14,16-18H2/t23?,25-/m1/s1
InChIKeyUTHGIJYHSRUHMZ-XSWBTSGESA-N
XLogP3.31
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

Nvp-dky709
CID 137519326
(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[4-[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-phenylbutyl]piperazin-1-yl]-1-phenylbutan-2-yl]-3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanamide
CID 145962566
3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67182970
3-[3-oxo-6-[1-(1-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519306
3-[6-[1-[(4-cyclopentylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519311
3-[6-[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519362
3-[6-[1-(cyclohexylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519422
3-[6-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519470
3-[3-oxo-6-[1-[(4-propylphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519571
3-[6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519670
3-[3-oxo-6-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519699
3-[3-oxo-6-[1-[(1R)-1-phenylethyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519743

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one?
The IUPAC name of 5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one (CID 170163358) is 5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one is O=C1c2ccc(C3CCN([C@H](CO)c4ccccc4)CC3)cc2CN1C1CCCNC1.
What is the InChIKey of 5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one?
The InChIKey is UTHGIJYHSRUHMZ-XSWBTSGESA-N. The full InChI is InChI=1S/C26H33N3O2/c30-18-25(20-5-2-1-3-6-20)28-13-10-19(11-14-28)21-8-9-24-22(15-21)17-29(26(24)31)23-7-4-12-27-16-23/h1-3,5-6,8-9,15,19,23,25,27,30H,4,7,10-14,16-18H2/t23?,25-/m1/s1.
What are the key properties of 5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one?
5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 419.57 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 170163358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).