1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone

C14H24N2O — CID 119326244

IUPAC1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone
SMILESO=C(C1CCCCN1)N1CC2CCCCC2C1
InChIInChI=1S/C14H24N2O/c17-14(13-7-3-4-8-15-13)16-9-11-5-1-2-6-12(11)10-16/h11-13,15H,1-10H2
InChIKeyOXRHSQPFZQTCFH-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.78
Rot. Bonds1

About 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone (PubChem CID 119326244) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone
PubChem CID119326244
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone
SMILESO=C(C1CCCCN1)N1CC2CCCCC2C1
InChIInChI=1S/C14H24N2O/c17-14(13-7-3-4-8-15-13)16-9-11-5-1-2-6-12(11)10-16/h11-13,15H,1-10H2
InChIKeyOXRHSQPFZQTCFH-UHFFFAOYSA-N
XLogP1.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 119326390
(3-hydroxyazetidin-1-yl)-[(2R)-piperidin-2-yl]methanone
CID 107217589
(3-hydroxyazetidin-1-yl)-[(2S)-piperidin-2-yl]methanone
CID 107217621
(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-piperidin-2-ylmethanone
CID 121202218
1-(azocane-2-carbonyl)azetidine-3-carboxylic acid
CID 114240179
(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-pyrrolidin-2-ylmethanone
CID 121202172
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-piperidin-2-ylmethanone
CID 119335393
[3-(fluoromethyl)azetidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 129496447
[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 129414458
azepan-1-yl(azepan-2-yl)methanone
CID 64562203
azepan-1-yl-[(2R)-piperidin-2-yl]methanone
CID 7183049
3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl(piperidin-2-yl)methanone
CID 121202091

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone (CID 119326244) is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone is O=C(C1CCCCN1)N1CC2CCCCC2C1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone?
The InChIKey is OXRHSQPFZQTCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c17-14(13-7-3-4-8-15-13)16-9-11-5-1-2-6-12(11)10-16/h11-13,15H,1-10H2.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone?
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone has a molecular weight of 236.36 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone is sourced from PubChem (CID 119326244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).