2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone

C23H30N4O2 — CID 118370505

IUPAC2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone
SMILESCn1nc(C2CN(C(=O)CC3(c4ccccc4)C4CC5CC3CC(C4)C5O)C2)[nH]1
InChIInChI=1S/C23H30N4O2/c1-26-24-22(25-26)16-12-27(13-16)20(28)11-23(17-5-3-2-4-6-17)18-7-14-8-19(23)10-15(9-18)21(14)29/h2-6,14-16,18-19,21,29H,7-13H2,1H3,(H,24,25)
InChIKeyNOHWKTPYHAYYHY-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.43
Rot. Bonds4

About 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone

2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone (PubChem CID 118370505) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone
PubChem CID118370505
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone
SMILESCn1nc(C2CN(C(=O)CC3(c4ccccc4)C4CC5CC3CC(C4)C5O)C2)[nH]1
InChIInChI=1S/C23H30N4O2/c1-26-24-22(25-26)16-12-27(13-16)20(28)11-23(17-5-3-2-4-6-17)18-7-14-8-19(23)10-15(9-18)21(14)29/h2-6,14-16,18-19,21,29H,7-13H2,1H3,(H,24,25)
InChIKeyNOHWKTPYHAYYHY-UHFFFAOYSA-N
XLogP2.43
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone (CID 118370505) is 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone is Cn1nc(C2CN(C(=O)CC3(c4ccccc4)C4CC5CC3CC(C4)C5O)C2)[nH]1.
What is the InChIKey of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone?
The InChIKey is NOHWKTPYHAYYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-26-24-22(25-26)16-12-27(13-16)20(28)11-23(17-5-3-2-4-6-17)18-7-14-8-19(23)10-15(9-18)21(14)29/h2-6,14-16,18-19,21,29H,7-13H2,1H3,(H,24,25).
What are the key properties of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone?
2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone has a molecular weight of 394.52 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 118370505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).