4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile

C22H26N2O3 — CID 70862278

IUPAC4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile
SMILESN#Cc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1
InChIInChI=1S/C22H26N2O3/c23-10-13-1-3-16(4-2-13)22(9-20(26)24-11-19(25)12-24)17-5-14-6-18(22)8-15(7-17)21(14)27/h1-4,14-15,17-19,21,25,27H,5-9,11-12H2
InChIKeyDPKDVJYPLBKDHU-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.82
Rot. Bonds3

About 4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile

4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile (PubChem CID 70862278) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile.

Molecular Properties

Compound Name4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile
PubChem CID70862278
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile
SMILESN#Cc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1
InChIInChI=1S/C22H26N2O3/c23-10-13-1-3-16(4-2-13)22(9-20(26)24-11-19(25)12-24)17-5-14-6-18(22)8-15(7-17)21(14)27/h1-4,14-15,17-19,21,25,27H,5-9,11-12H2
InChIKeyDPKDVJYPLBKDHU-UHFFFAOYSA-N
XLogP1.82
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile?
The IUPAC name of 4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile (CID 70862278) is 4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile.
What is the SMILES notation for 4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile?
The canonical SMILES for 4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile is N#Cc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1.
What is the InChIKey of 4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile?
The InChIKey is DPKDVJYPLBKDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c23-10-13-1-3-16(4-2-13)22(9-20(26)24-11-19(25)12-24)17-5-14-6-18(22)8-15(7-17)21(14)27/h1-4,14-15,17-19,21,25,27H,5-9,11-12H2.
What are the key properties of 4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile?
4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile has a molecular weight of 366.46 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile is sourced from PubChem (CID 70862278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).