[(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C21H25ClN4O — CID 120760178

IUPAC[(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCc1cccc(-c2noc(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)n2)c1.Cl
InChIInChI=1S/C21H24N4O.ClH/c1-15-6-5-9-17(10-15)21-23-20(26-24-21)14-25-12-18(11-22)19(13-25)16-7-3-2-4-8-16;/h2-10,18-19H,11-14,22H2,1H3;1H/t18-,19+;/m1./s1
InChIKeyVKQLNRBLQNLCPE-VOMIJIAVSA-N
MW384.91 g/mol
LogP3.64
Rot. Bonds5

About [(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120760178) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is [(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120760178
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name[(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCc1cccc(-c2noc(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)n2)c1.Cl
InChIInChI=1S/C21H24N4O.ClH/c1-15-6-5-9-17(10-15)21-23-20(26-24-21)14-25-12-18(11-22)19(13-25)16-7-3-2-4-8-16;/h2-10,18-19H,11-14,22H2,1H3;1H/t18-,19+;/m1./s1
InChIKeyVKQLNRBLQNLCPE-VOMIJIAVSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759213
[(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120759105
[(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120758554
[(3R,4R)-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758297
[(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758486
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 119904127
[(3R,4R)-1-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758945
[(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120759864
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 47028787
5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906013
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929866
3-(4-methoxyphenyl)-5-[[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55648707

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120760178) is [(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is Cc1cccc(-c2noc(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)n2)c1.Cl.
What is the InChIKey of [(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is VKQLNRBLQNLCPE-VOMIJIAVSA-N. The full InChI is InChI=1S/C21H24N4O.ClH/c1-15-6-5-9-17(10-15)21-23-20(26-24-21)14-25-12-18(11-22)19(13-25)16-7-3-2-4-8-16;/h2-10,18-19H,11-14,22H2,1H3;1H/t18-,19+;/m1./s1.
What are the key properties of [(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120760178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).