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

C23H29N5O2 — CID 59336959

IUPAC2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCn1nnc(C2CN(C(=O)CC3(c4ccccc4)C4CC5CC3CC(C4)C5O)C2)n1
InChIInChI=1S/C23H29N5O2/c1-27-25-22(24-26-27)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
InChIKeySIHCCLUUMMGYTB-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.89
Rot. Bonds4

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

2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone (PubChem CID 59336959) 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-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
PubChem CID59336959
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCn1nnc(C2CN(C(=O)CC3(c4ccccc4)C4CC5CC3CC(C4)C5O)C2)n1
InChIInChI=1S/C23H29N5O2/c1-27-25-22(24-26-27)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
InChIKeySIHCCLUUMMGYTB-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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Related Compounds

2-[2-(4-Fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
CID 59336965
2-[2-(4-Fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
CID 59337278
2-(6-Methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
CID 59336886
2-(6-Hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone
CID 59336891
2-(6-Hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone
CID 59337103
[1-[2-(6-hydroxy-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate
CID 59337203
2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone
CID 59337341
2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone
CID 59337344
2-(6-Hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone
CID 59807161
2-(2-Cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
CID 71128625
2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyl-1H-triazet-4-yl)azetidin-1-yl]ethanone
CID 118370505

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone (CID 59336959) is 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone is Cn1nnc(C2CN(C(=O)CC3(c4ccccc4)C4CC5CC3CC(C4)C5O)C2)n1.
What is the InChIKey of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The InChIKey is SIHCCLUUMMGYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-27-25-22(24-26-27)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-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(2-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-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 59336959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).