4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile

C24H24N2O — CID 10066872

IUPAC4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CO)ccc3c2)cc1
InChIInChI=1S/C24H24N2O/c25-16-19-4-6-20(7-5-19)22-10-9-21-14-18(3-8-23(21)15-22)11-13-26-12-1-2-24(26)17-27/h3-10,14-15,24,27H,1-2,11-13,17H2/t24-/m0/s1
InChIKeyCFEZMRAKKACDRJ-DEOSSOPVSA-N
MW356.47 g/mol
LogP4.38
Rot. Bonds5

About 4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile

4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile (PubChem CID 10066872) has the molecular formula C24H24N2O and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile
PubChem CID10066872
Molecular FormulaC24H24N2O
Molecular Weight356.47 g/mol
Exact Mass356.19
IUPAC Name4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CO)ccc3c2)cc1
InChIInChI=1S/C24H24N2O/c25-16-19-4-6-20(7-5-19)22-10-9-21-14-18(3-8-23(21)15-22)11-13-26-12-1-2-24(26)17-27/h3-10,14-15,24,27H,1-2,11-13,17H2/t24-/m0/s1
InChIKeyCFEZMRAKKACDRJ-DEOSSOPVSA-N
XLogP4.38
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile (CID 10066872) is 4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CO)ccc3c2)cc1.
What is the InChIKey of 4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile?
The InChIKey is CFEZMRAKKACDRJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24N2O/c25-16-19-4-6-20(7-5-19)22-10-9-21-14-18(3-8-23(21)15-22)11-13-26-12-1-2-24(26)17-27/h3-10,14-15,24,27H,1-2,11-13,17H2/t24-/m0/s1.
What are the key properties of 4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile?
4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile has a molecular weight of 356.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 10066872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).