3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile

C18H22N4O3 — CID 146153704

IUPAC3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESCO[C@H]1C[C@H](c2nnc(C)o2)N(CCCOc2cccc(C#N)c2)C1
InChIInChI=1S/C18H22N4O3/c1-13-20-21-18(25-13)17-10-16(23-2)12-22(17)7-4-8-24-15-6-3-5-14(9-15)11-19/h3,5-6,9,16-17H,4,7-8,10,12H2,1-2H3/t16-,17+/m0/s1
InChIKeyZTCQYOLLJDNHNV-DLBZAZTESA-N
MW342.40 g/mol
LogP2.48
Rot. Bonds7

About 3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile

3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile (PubChem CID 146153704) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile
PubChem CID146153704
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESCO[C@H]1C[C@H](c2nnc(C)o2)N(CCCOc2cccc(C#N)c2)C1
InChIInChI=1S/C18H22N4O3/c1-13-20-21-18(25-13)17-10-16(23-2)12-22(17)7-4-8-24-15-6-3-5-14(9-15)11-19/h3,5-6,9,16-17H,4,7-8,10,12H2,1-2H3/t16-,17+/m0/s1
InChIKeyZTCQYOLLJDNHNV-DLBZAZTESA-N
XLogP2.48
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile
CID 52537876
3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile
CID 43544583
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile
CID 62123740
2-fluoro-6-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]benzonitrile
CID 154753351
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522
3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 128982119
3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
CID 43289188
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile
CID 82696240
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
3-(6-bromohexoxy)benzonitrile
CID 13450889

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile (CID 146153704) is 3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile is CO[C@H]1C[C@H](c2nnc(C)o2)N(CCCOc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
The InChIKey is ZTCQYOLLJDNHNV-DLBZAZTESA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-20-21-18(25-13)17-10-16(23-2)12-22(17)7-4-8-24-15-6-3-5-14(9-15)11-19/h3,5-6,9,16-17H,4,7-8,10,12H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile has a molecular weight of 342.40 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 146153704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).