1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone

C22H29NO4 — CID 59337265

IUPAC1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone
SMILESCOc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1
InChIInChI=1S/C22H29NO4/c1-27-19-4-2-15(3-5-19)22(10-20(25)23-11-18(24)12-23)16-6-13-7-17(22)9-14(8-16)21(13)26/h2-5,13-14,16-18,21,24,26H,6-12H2,1H3
InChIKeyGMYSFJMNCGXIPX-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.95
Rot. Bonds4

About 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone

1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone (PubChem CID 59337265) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone.

Molecular Properties

Compound Name1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone
PubChem CID59337265
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone
SMILESCOc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1
InChIInChI=1S/C22H29NO4/c1-27-19-4-2-15(3-5-19)22(10-20(25)23-11-18(24)12-23)16-6-13-7-17(22)9-14(8-16)21(13)26/h2-5,13-14,16-18,21,24,26H,6-12H2,1H3
InChIKeyGMYSFJMNCGXIPX-UHFFFAOYSA-N
XLogP1.95
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Adamantan-1-yl-N-[2-(4-benzyloxy-phenyl)-ethyl]-2-hydroxy-propionamide
CID 44590227
(4-Ethyl-piperazin-1-yl)-[3-(4-methoxy-phenyl)-adamantan-1-yl]-methanone
CID 16311434
2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)pentanamido)-3-(4-methoxyphenyl)propanoic acid
CID 44563386
2-[[2-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 76312239
US11802111, Example 105
CID 164710360
US20230340011, Example 623.
CID 169312084
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 54757183
(2S,3S,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[2-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile
CID 60182715
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]adamantane-1-carboxamide
CID 71782037
(3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone
CID 99932957
2-[2-(4-Fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
CID 59337093
2-[2-(4-Fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
CID 59337201

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone?
The IUPAC name of 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone (CID 59337265) is 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone.
What is the SMILES notation for 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone?
The canonical SMILES for 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone is COc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1.
What is the InChIKey of 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone?
The InChIKey is GMYSFJMNCGXIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-27-19-4-2-15(3-5-19)22(10-20(25)23-11-18(24)12-23)16-6-13-7-17(22)9-14(8-16)21(13)26/h2-5,13-14,16-18,21,24,26H,6-12H2,1H3.
What are the key properties of 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone?
1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone has a molecular weight of 371.48 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methoxyphenyl)-2-adamantyl]ethanone is sourced from PubChem (CID 59337265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).