4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile

C24H29N3O — CID 172512531

IUPAC4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile
SMILESCC1(C)COC1[C@]1(CCc2ccc(C#N)cc2)CCN(Cc2cccnc2)C1
InChIInChI=1S/C24H29N3O/c1-23(2)18-28-22(23)24(10-9-19-5-7-20(14-25)8-6-19)11-13-27(17-24)16-21-4-3-12-26-15-21/h3-8,12,15,22H,9-11,13,16-18H2,1-2H3/t22?,24-/m1/s1
InChIKeyNKDXRMLJGWOUKN-SYIFMXBLSA-N
MW375.52 g/mol
LogP4.20
Rot. Bonds6

About 4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile

4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile (PubChem CID 172512531) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile
PubChem CID172512531
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile
SMILESCC1(C)COC1[C@]1(CCc2ccc(C#N)cc2)CCN(Cc2cccnc2)C1
InChIInChI=1S/C24H29N3O/c1-23(2)18-28-22(23)24(10-9-19-5-7-20(14-25)8-6-19)11-13-27(17-24)16-21-4-3-12-26-15-21/h3-8,12,15,22H,9-11,13,16-18H2,1-2H3/t22?,24-/m1/s1
InChIKeyNKDXRMLJGWOUKN-SYIFMXBLSA-N
XLogP4.20
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile with MolForge

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Related Compounds

4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 174220983
3-[[(3S)-3-(ethoxymethyl)-3-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine
CID 166506565
3-[[3-[2-(4-chlorophenyl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 135322793
[3,3-dimethyl-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol
CID 117024926
4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile
CID 95335386
4a-(methoxymethyl)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131646148
6-[[1-(pyridin-3-ylmethyl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 122564334
(6R)-11-ethyl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97372880
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
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile
CID 107404533

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile (CID 172512531) is 4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile is CC1(C)COC1[C@]1(CCc2ccc(C#N)cc2)CCN(Cc2cccnc2)C1.
What is the InChIKey of 4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile?
The InChIKey is NKDXRMLJGWOUKN-SYIFMXBLSA-N. The full InChI is InChI=1S/C24H29N3O/c1-23(2)18-28-22(23)24(10-9-19-5-7-20(14-25)8-6-19)11-13-27(17-24)16-21-4-3-12-26-15-21/h3-8,12,15,22H,9-11,13,16-18H2,1-2H3/t22?,24-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile?
4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile has a molecular weight of 375.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile is sourced from PubChem (CID 172512531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).