[3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine

C22H24N4O — CID 118767826

IUPAC[3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
SMILESNCc1cccc(-c2nc([C@H]3C[C@@H](c4ccccc4)N4CCC[C@H]34)no2)c1
InChIInChI=1S/C22H24N4O/c23-14-15-6-4-9-17(12-15)22-24-21(25-27-22)18-13-20(16-7-2-1-3-8-16)26-11-5-10-19(18)26/h1-4,6-9,12,18-20H,5,10-11,13-14,23H2/t18-,19+,20-/m0/s1
InChIKeyZVHDTVWHPDTELL-ZCNNSNEGSA-N
MW360.46 g/mol
LogP3.89
Rot. Bonds4

About [3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine

[3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine (PubChem CID 118767826) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is [3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
PubChem CID118767826
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name[3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
SMILESNCc1cccc(-c2nc([C@H]3C[C@@H](c4ccccc4)N4CCC[C@H]34)no2)c1
InChIInChI=1S/C22H24N4O/c23-14-15-6-4-9-17(12-15)22-24-21(25-27-22)18-13-20(16-7-2-1-3-8-16)26-11-5-10-19(18)26/h1-4,6-9,12,18-20H,5,10-11,13-14,23H2/t18-,19+,20-/m0/s1
InChIKeyZVHDTVWHPDTELL-ZCNNSNEGSA-N
XLogP3.89
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The IUPAC name of [3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine (CID 118767826) is [3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine.
What is the SMILES notation for [3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The canonical SMILES for [3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine is NCc1cccc(-c2nc([C@H]3C[C@@H](c4ccccc4)N4CCC[C@H]34)no2)c1.
What is the InChIKey of [3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The InChIKey is ZVHDTVWHPDTELL-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H24N4O/c23-14-15-6-4-9-17(12-15)22-24-21(25-27-22)18-13-20(16-7-2-1-3-8-16)26-11-5-10-19(18)26/h1-4,6-9,12,18-20H,5,10-11,13-14,23H2/t18-,19+,20-/m0/s1.
What are the key properties of [3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
[3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine has a molecular weight of 360.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine is sourced from PubChem (CID 118767826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).