2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one

C22H25N3O2 — CID 162873418

IUPAC2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCC(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H25N3O2/c26-21(25-14-4-3-10-20(25)17-8-5-12-23-15-17)11-6-13-24-16-18-7-1-2-9-19(18)22(24)27/h1-2,5,7-9,12,15,20H,3-4,6,10-11,13-14,16H2
InChIKeyNYTHOEVFMPGHRX-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.57
Rot. Bonds5

About 2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one

2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one (PubChem CID 162873418) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one
PubChem CID162873418
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCC(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H25N3O2/c26-21(25-14-4-3-10-20(25)17-8-5-12-23-15-17)11-6-13-24-16-18-7-1-2-9-19(18)22(24)27/h1-2,5,7-9,12,15,20H,3-4,6,10-11,13-14,16H2
InChIKeyNYTHOEVFMPGHRX-UHFFFAOYSA-N
XLogP3.57
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one
CID 163091613
2-[3-oxo-3-(2-pyridin-3-ylpyrrolidin-1-yl)propyl]isoindole-1,3-dione
CID 42921889
1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 3046833
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
6-amino-1-(2-pyridin-3-ylpyrrolidin-1-yl)hexan-1-one
CID 43579466
3-(oxazinan-2-yl)-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
CID 47000546
5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 102564574
4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one
CID 60850960
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
3-(3,5-dimethylpyrazol-1-yl)-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
CID 163091248
5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4893994

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one (CID 162873418) is 2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1CCCC(=O)N1CCCCC1c1cccnc1.
What is the InChIKey of 2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one?
The InChIKey is NYTHOEVFMPGHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c26-21(25-14-4-3-10-20(25)17-8-5-12-23-15-17)11-6-13-24-16-18-7-1-2-9-19(18)22(24)27/h1-2,5,7-9,12,15,20H,3-4,6,10-11,13-14,16H2.
What are the key properties of 2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one?
2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one is sourced from PubChem (CID 162873418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).