4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile

C20H29N3O2 — CID 72899352

IUPAC4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESC[C@@H]1CN(C[C@@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C20H29N3O2/c1-15-8-22(9-16(2)25-15)11-19-12-23(13-20(19)14-24)10-18-5-3-17(7-21)4-6-18/h3-6,15-16,19-20,24H,8-14H2,1-2H3/t15-,16+,19-,20-/m1/s1
InChIKeyYHGREGZYNMMWOF-WOUAJJJCSA-N
MW343.47 g/mol
LogP1.71
Rot. Bonds5

About 4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile

4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 72899352) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID72899352
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESC[C@@H]1CN(C[C@@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C20H29N3O2/c1-15-8-22(9-16(2)25-15)11-19-12-23(13-20(19)14-24)10-18-5-3-17(7-21)4-6-18/h3-6,15-16,19-20,24H,8-14H2,1-2H3/t15-,16+,19-,20-/m1/s1
InChIKeyYHGREGZYNMMWOF-WOUAJJJCSA-N
XLogP1.71
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 133124516
4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile
CID 94193660
[(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70786435
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70787109
4-[[[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile
CID 94195868
[(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-3-yl]methanol
CID 70713957
N-(4-cyanophenyl)-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetamide
CID 102932812
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
CID 118001381
2-fluoro-5-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]benzonitrile
CID 102978174
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]ethanamine
CID 104960940
2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethanamine
CID 104959118

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 72899352) is 4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile is C[C@@H]1CN(C[C@@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]2CO)C[C@H](C)O1.
What is the InChIKey of 4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is YHGREGZYNMMWOF-WOUAJJJCSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15-8-22(9-16(2)25-15)11-19-12-23(13-20(19)14-24)10-18-5-3-17(7-21)4-6-18/h3-6,15-16,19-20,24H,8-14H2,1-2H3/t15-,16+,19-,20-/m1/s1.
What are the key properties of 4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 343.47 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 72899352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).