cis-2-(4-Pyridylethyl)-3a,4,7,7a-tetrahydroisoindoline

HCID 70072088
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Basic information

Standard SMILES
C1=CC[C@H]2CN(CCc3ccncc3)C[C@H]2C1
InChIKey
YPGXPNKAUAILBI-GASCZTMLSA-N
Molecular formula
C15H20N2
Average molar mass
228.33 g/mol
Monoisotopic mass
228.16264865

Names & identifiers

Preferred name
cis-2-(4-Pyridylethyl)-3a,4,7,7a-tetrahydroisoindoline
IUPAC
(3aR,7aS)-2-(2-pyridin-4-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole

Names & synonyms

SCHEMBL7378669YPGXPNKAUAILBI-GASCZTMLSA-Ncis-2-(4-Pyridylethyl)-3a,4,7,7a-tetrahydroisoindoline

Database identifiers

PubChem CID
70072088

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
16.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
17

Related reactions

2 records
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Compound notes

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