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

C23H29N5O2 — CID 59337103

IUPAC2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCn1nnnc1C1CN(C(=O)CC2(c3ccccc3)C3CC4CC2CC(C3)C4O)C1
InChIInChI=1S/C23H29N5O2/c1-27-22(24-25-26-27)16-12-28(13-16)20(29)11-23(17-5-3-2-4-6-17)18-7-14-8-19(23)10-15(9-18)21(14)30/h2-6,14-16,18-19,21,30H,7-13H2,1H3
InChIKeyGHHWULPPEYSLSA-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.89
Rot. Bonds4

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

2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone (PubChem CID 59337103) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone
PubChem CID59337103
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCn1nnnc1C1CN(C(=O)CC2(c3ccccc3)C3CC4CC2CC(C3)C4O)C1
InChIInChI=1S/C23H29N5O2/c1-27-22(24-25-26-27)16-12-28(13-16)20(29)11-23(17-5-3-2-4-6-17)18-7-14-8-19(23)10-15(9-18)21(14)30/h2-6,14-16,18-19,21,30H,7-13H2,1H3
InChIKeyGHHWULPPEYSLSA-UHFFFAOYSA-N
XLogP1.89
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone (CID 59337103) is 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone is Cn1nnnc1C1CN(C(=O)CC2(c3ccccc3)C3CC4CC2CC(C3)C4O)C1.
What is the InChIKey of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The InChIKey is GHHWULPPEYSLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-27-22(24-25-26-27)16-12-28(13-16)20(29)11-23(17-5-3-2-4-6-17)18-7-14-8-19(23)10-15(9-18)21(14)30/h2-6,14-16,18-19,21,30H,7-13H2,1H3.
What are the key properties of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone has a molecular weight of 407.52 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 59337103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).