[(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride

C21H25ClN4O — CID 120759864

IUPAC[(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(c1nc(-c2ccccc2)no1)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C21H24N4O.ClH/c1-15(21-23-20(24-26-21)17-10-6-3-7-11-17)25-13-18(12-22)19(14-25)16-8-4-2-5-9-16;/h2-11,15,18-19H,12-14,22H2,1H3;1H/t15?,18-,19+;/m1./s1
InChIKeyYDZRUCFQYFXOEP-HECUTYDNSA-N
MW384.91 g/mol
LogP3.89
Rot. Bonds5

About [(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120759864) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is [(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120759864
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name[(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(c1nc(-c2ccccc2)no1)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C21H24N4O.ClH/c1-15(21-23-20(24-26-21)17-10-6-3-7-11-17)25-13-18(12-22)19(14-25)16-8-4-2-5-9-16;/h2-11,15,18-19H,12-14,22H2,1H3;1H/t15?,18-,19+;/m1./s1
InChIKeyYDZRUCFQYFXOEP-HECUTYDNSA-N
XLogP3.89
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759581
(3S,4R)-4-phenyl-1-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine
CID 120761263
2,6-dimethyl-4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]morpholine
CID 47012753
(3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761882
[(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120759105
(3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 120761578
[(3R,4R)-4-phenyl-1-(1-pyridin-3-ylethyl)pyrrolidin-3-yl]methanamine;dihydrochloride
CID 120759956
(3S,4R)-4-phenyl-1-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine
CID 120760924
3-phenyl-5-[1-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,2,4-oxadiazole
CID 56781222
1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907313
5-[(1R)-1-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 95306781
[(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760178

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride (CID 120759864) is [(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride is CC(c1nc(-c2ccccc2)no1)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of [(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is YDZRUCFQYFXOEP-HECUTYDNSA-N. The full InChI is InChI=1S/C21H24N4O.ClH/c1-15(21-23-20(24-26-21)17-10-6-3-7-11-17)25-13-18(12-22)19(14-25)16-8-4-2-5-9-16;/h2-11,15,18-19H,12-14,22H2,1H3;1H/t15?,18-,19+;/m1./s1.
What are the key properties of [(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120759864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).