(3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one

C21H18N2O2 — CID 723286

IUPAC(3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one
SMILESO=C1c2ccccc2[C@@](O)(Cc2ccccc2)N1Cc1cccnc1
InChIInChI=1S/C21H18N2O2/c24-20-18-10-4-5-11-19(18)21(25,13-16-7-2-1-3-8-16)23(20)15-17-9-6-12-22-14-17/h1-12,14,25H,13,15H2/t21-/m0/s1
InChIKeyAYLCNLFMIVKZKJ-NRFANRHFSA-N
MW330.39 g/mol
LogP3.13
Rot. Bonds4

About (3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one

(3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one (PubChem CID 723286) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one
PubChem CID723286
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name(3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one
SMILESO=C1c2ccccc2[C@@](O)(Cc2ccccc2)N1Cc1cccnc1
InChIInChI=1S/C21H18N2O2/c24-20-18-10-4-5-11-19(18)21(25,13-16-7-2-1-3-8-16)23(20)15-17-9-6-12-22-14-17/h1-12,14,25H,13,15H2/t21-/m0/s1
InChIKeyAYLCNLFMIVKZKJ-NRFANRHFSA-N
XLogP3.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-methyl-2-(pyridin-3-ylmethyl)isoindol-1-one
CID 572155
(3R)-3-[(4-fluorophenyl)methyl]-3-hydroxy-2-methylisoindol-1-one
CID 139196663
[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate
CID 91503435
6-benzyl-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one
CID 14140488
3-hydroxy-1-methyl-3-(pyridin-3-ylmethyl)indol-2-one
CID 142721308
3-hydroxy-2-methyl-3-(phenoxymethyl)isoindol-1-one
CID 86053529
3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134091293
3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 649635
(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 699369
(2S)-4-hydroxy-2,3-diphenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 94073557
1-(pyridin-3-ylmethyl)benzo[cd]indol-2-one
CID 15023400
(4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6149222

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one?
The IUPAC name of (3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one (CID 723286) is (3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one.
What is the SMILES notation for (3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one?
The canonical SMILES for (3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one is O=C1c2ccccc2[C@@](O)(Cc2ccccc2)N1Cc1cccnc1.
What is the InChIKey of (3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one?
The InChIKey is AYLCNLFMIVKZKJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18N2O2/c24-20-18-10-4-5-11-19(18)21(25,13-16-7-2-1-3-8-16)23(20)15-17-9-6-12-22-14-17/h1-12,14,25H,13,15H2/t21-/m0/s1.
What are the key properties of (3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one?
(3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one has a molecular weight of 330.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one is sourced from PubChem (CID 723286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).