1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride

C20H23Cl2N5O2 — CID 120746666

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(C(=O)CCc2nc(-c3ccccn3)no2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H21N5O2.2ClH/c21-16-13-25(12-15(16)14-6-2-1-3-7-14)19(26)10-9-18-23-20(24-27-18)17-8-4-5-11-22-17;;/h1-8,11,15-16H,9-10,12-13,21H2;2*1H/t15-,16+;;/m0../s1
InChIKeyKHWRRRGGTDLIGT-SLAHTUFOSA-N
MW436.34 g/mol
LogP2.86
Rot. Bonds5

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride (PubChem CID 120746666) has the molecular formula C20H23Cl2N5O2 and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
PubChem CID120746666
Molecular FormulaC20H23Cl2N5O2
Molecular Weight436.34 g/mol
Exact Mass435.12
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(C(=O)CCc2nc(-c3ccccn3)no2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H21N5O2.2ClH/c21-16-13-25(12-15(16)14-6-2-1-3-7-14)19(26)10-9-18-23-20(24-27-18)17-8-4-5-11-22-17;;/h1-8,11,15-16H,9-10,12-13,21H2;2*1H/t15-,16+;;/m0../s1
InChIKeyKHWRRRGGTDLIGT-SLAHTUFOSA-N
XLogP2.86
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride with MolForge

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120743093
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 120747963
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120749036
1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 6931138
1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 95590074
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120747962
1-(2-methylpiperazin-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 119472580
1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 87018941
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 120748238
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120748803
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride
CID 120746608

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride (CID 120746666) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride is Cl.Cl.N[C@@H]1CN(C(=O)CCc2nc(-c3ccccn3)no2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride?
The InChIKey is KHWRRRGGTDLIGT-SLAHTUFOSA-N. The full InChI is InChI=1S/C20H21N5O2.2ClH/c21-16-13-25(12-15(16)14-6-2-1-3-7-14)19(26)10-9-18-23-20(24-27-18)17-8-4-5-11-22-17;;/h1-8,11,15-16H,9-10,12-13,21H2;2*1H/t15-,16+;;/m0../s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride has a molecular weight of 436.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 120746666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).