2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one

C24H29N3O2 — CID 163091613

IUPAC2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCCCC(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C24H29N3O2/c28-23(27-16-7-5-12-22(27)19-10-8-14-25-17-19)13-2-1-6-15-26-18-20-9-3-4-11-21(20)24(26)29/h3-4,8-11,14,17,22H,1-2,5-7,12-13,15-16,18H2
InChIKeyZQTKAYHRWODBOE-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.35
Rot. Bonds7

About 2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one

2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one (PubChem CID 163091613) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one
PubChem CID163091613
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCCCC(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C24H29N3O2/c28-23(27-16-7-5-12-22(27)19-10-8-14-25-17-19)13-2-1-6-15-26-18-20-9-3-4-11-21(20)24(26)29/h3-4,8-11,14,17,22H,1-2,5-7,12-13,15-16,18H2
InChIKeyZQTKAYHRWODBOE-UHFFFAOYSA-N
XLogP4.35
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one
CID 162873418
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
6-amino-1-(2-pyridin-3-ylpyrrolidin-1-yl)hexan-1-one
CID 43579466
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 102564574
3-(oxazinan-2-yl)-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
CID 47000546
6-hydroxy-1-(2-pyridin-3-ylpyrrolidin-1-yl)octan-1-one
CID 154735172
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-(1-methylindol-3-yl)-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethanone
CID 124817497
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396

Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one?
The IUPAC name of 2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one (CID 163091613) is 2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1CCCCCC(=O)N1CCCCC1c1cccnc1.
What is the InChIKey of 2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one?
The InChIKey is ZQTKAYHRWODBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c28-23(27-16-7-5-12-22(27)19-10-8-14-25-17-19)13-2-1-6-15-26-18-20-9-3-4-11-21(20)24(26)29/h3-4,8-11,14,17,22H,1-2,5-7,12-13,15-16,18H2.
What are the key properties of 2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one?
2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one has a molecular weight of 391.52 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one is sourced from PubChem (CID 163091613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).