2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone

C22H27N5O2 — CID 59337344

IUPAC2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone
SMILESO=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(c2nn[nH]n2)C1
InChIInChI=1S/C22H27N5O2/c28-19(27-11-15(12-27)21-23-25-26-24-21)10-22(16-4-2-1-3-5-16)17-6-13-7-18(22)9-14(8-17)20(13)29/h1-5,13-15,17-18,20,29H,6-12H2,(H,23,24,25,26)
InChIKeyMZQWCBPZGPFQDO-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.88
Rot. Bonds4

About 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone

2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone (PubChem CID 59337344) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone
PubChem CID59337344
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone
SMILESO=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(c2nn[nH]n2)C1
InChIInChI=1S/C22H27N5O2/c28-19(27-11-15(12-27)21-23-25-26-24-21)10-22(16-4-2-1-3-5-16)17-6-13-7-18(22)9-14(8-17)20(13)29/h1-5,13-15,17-18,20,29H,6-12H2,(H,23,24,25,26)
InChIKeyMZQWCBPZGPFQDO-UHFFFAOYSA-N
XLogP1.88
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone (CID 59337344) is 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone is O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(c2nn[nH]n2)C1.
What is the InChIKey of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone?
The InChIKey is MZQWCBPZGPFQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c28-19(27-11-15(12-27)21-23-25-26-24-21)10-22(16-4-2-1-3-5-16)17-6-13-7-18(22)9-14(8-17)20(13)29/h1-5,13-15,17-18,20,29H,6-12H2,(H,23,24,25,26).
What are the key properties of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone?
2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone has a molecular weight of 393.49 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 59337344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).