4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile

C22H25N3O — CID 174220983

IUPAC4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(CC[C@@]2(C3COC3)CCN(Cc3cccnc3)C2)cc1
InChIInChI=1S/C22H25N3O/c23-12-19-5-3-18(4-6-19)7-8-22(21-15-26-16-21)9-11-25(17-22)14-20-2-1-10-24-13-20/h1-6,10,13,21H,7-9,11,14-17H2/t22-/m1/s1
InChIKeyIFOZXEIEGSAOCJ-JOCHJYFZSA-N
MW347.46 g/mol
LogP3.42
Rot. Bonds6

About 4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile

4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile (PubChem CID 174220983) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile
PubChem CID174220983
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(CC[C@@]2(C3COC3)CCN(Cc3cccnc3)C2)cc1
InChIInChI=1S/C22H25N3O/c23-12-19-5-3-18(4-6-19)7-8-22(21-15-26-16-21)9-11-25(17-22)14-20-2-1-10-24-13-20/h1-6,10,13,21H,7-9,11,14-17H2/t22-/m1/s1
InChIKeyIFOZXEIEGSAOCJ-JOCHJYFZSA-N
XLogP3.42
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512531
4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile
CID 95335386
3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 97487706
2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carbonitrile
CID 82163939
3-methyl-7-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene
CID 134794148
3-[[(3S)-3-(ethoxymethyl)-3-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine
CID 166506565
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
10-(pyridin-3-ylmethyl)-6,10-diazaspiro[4.6]undecane
CID 64871680
3-[[3-[2-(4-chlorophenyl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 135322793
6-[[1-(pyridin-3-ylmethyl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 122564334
(7R)-7-(morpholin-4-ylmethyl)-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124911975
(6R)-11-ethyl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97372880

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile (CID 174220983) is 4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile is N#Cc1ccc(CC[C@@]2(C3COC3)CCN(Cc3cccnc3)C2)cc1.
What is the InChIKey of 4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile?
The InChIKey is IFOZXEIEGSAOCJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25N3O/c23-12-19-5-3-18(4-6-19)7-8-22(21-15-26-16-21)9-11-25(17-22)14-20-2-1-10-24-13-20/h1-6,10,13,21H,7-9,11,14-17H2/t22-/m1/s1.
What are the key properties of 4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile?
4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile has a molecular weight of 347.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile is sourced from PubChem (CID 174220983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).