2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one

C13H18N2O — CID 67754228

IUPAC2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one
SMILESO=C1CC=CC2=CN(C3CCNCC3)CC12
InChIInChI=1S/C13H18N2O/c16-13-3-1-2-10-8-15(9-12(10)13)11-4-6-14-7-5-11/h1-2,8,11-12,14H,3-7,9H2
InChIKeyAFTWYRLKAIYZHC-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.08
Rot. Bonds1

About 2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one

2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one (PubChem CID 67754228) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one.

Molecular Properties

Compound Name2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one
PubChem CID67754228
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one
SMILESO=C1CC=CC2=CN(C3CCNCC3)CC12
InChIInChI=1S/C13H18N2O/c16-13-3-1-2-10-8-15(9-12(10)13)11-4-6-14-7-5-11/h1-2,8,11-12,14H,3-7,9H2
InChIKeyAFTWYRLKAIYZHC-UHFFFAOYSA-N
XLogP1.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one?
The IUPAC name of 2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one (CID 67754228) is 2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one.
What is the SMILES notation for 2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one?
The canonical SMILES for 2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one is O=C1CC=CC2=CN(C3CCNCC3)CC12.
What is the InChIKey of 2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one?
The InChIKey is AFTWYRLKAIYZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c16-13-3-1-2-10-8-15(9-12(10)13)11-4-6-14-7-5-11/h1-2,8,11-12,14H,3-7,9H2.
What are the key properties of 2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one?
2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one has a molecular weight of 218.30 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yl-3a,5-dihydro-3H-isoindol-4-one is sourced from PubChem (CID 67754228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).