1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride

C14H23ClN2O2 — CID 119335062

IUPAC1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride
SMILESCl.O=C(C1CCCNC1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C14H22N2O2.ClH/c17-14(9-2-1-5-15-6-9)16-7-10-11(8-16)13-4-3-12(10)18-13;/h9-13,15H,1-8H2;1H
InChIKeyDDCIFFFXDHLYPI-UHFFFAOYSA-N
MW286.80 g/mol
LogP1.04
Rot. Bonds1

About 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride

1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride (PubChem CID 119335062) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride
PubChem CID119335062
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC Name1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride
SMILESCl.O=C(C1CCCNC1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C14H22N2O2.ClH/c17-14(9-2-1-5-15-6-9)16-7-10-11(8-16)13-4-3-12(10)18-13;/h9-13,15H,1-8H2;1H
InChIKeyDDCIFFFXDHLYPI-UHFFFAOYSA-N
XLogP1.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride with MolForge

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-[(3S)-piperidin-3-yl]methanone
CID 81123196
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-piperidin-3-ylmethanone
CID 103840886
azepan-1-yl-[(3S)-piperidin-3-yl]methanone
CID 7169846
azocan-1-yl(piperidin-3-yl)methanone
CID 43211901
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride
CID 119803631
[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-piperidin-3-ylmethanone;hydrochloride
CID 154911024
(2-ethyl-6-methylmorpholin-4-yl)-piperidin-3-ylmethanone
CID 119304830
(2,6-dimethylmorpholin-4-yl)-pyrrolidin-3-ylmethanone;hydrochloride
CID 119669803
(2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone
CID 81141316
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride
CID 119803627
[(3S)-3-hydroxypiperidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 93086400
3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl(piperidin-3-yl)methanone
CID 121202092

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride (CID 119335062) is 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride is Cl.O=C(C1CCCNC1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride?
The InChIKey is DDCIFFFXDHLYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2.ClH/c17-14(9-2-1-5-15-6-9)16-7-10-11(8-16)13-4-3-12(10)18-13;/h9-13,15H,1-8H2;1H.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride?
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride has a molecular weight of 286.80 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119335062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).