1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone

C26H37NO2 — CID 157309682

IUPAC1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone
SMILESCCOC[C@]12CC3CC(C(=O)CC4CCNCC4)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C26H37NO2/c1-2-29-19-24-13-21-14-25(16-24,22-6-4-3-5-7-22)18-26(15-21,17-24)23(28)12-20-8-10-27-11-9-20/h3-7,20-21,27H,2,8-19H2,1H3/t21?,24-,25+,26?/m0/s1
InChIKeyUJDPAZHWYICVDW-JCEXOGLZSA-N
MW395.59 g/mol
LogP4.89
Rot. Bonds7

About 1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone

1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone (PubChem CID 157309682) has the molecular formula C26H37NO2 and a molecular weight of 395.59 g/mol. Its IUPAC name is 1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone
PubChem CID157309682
Molecular FormulaC26H37NO2
Molecular Weight395.59 g/mol
Exact Mass395.28
IUPAC Name1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone
SMILESCCOC[C@]12CC3CC(C(=O)CC4CCNCC4)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C26H37NO2/c1-2-29-19-24-13-21-14-25(16-24,22-6-4-3-5-7-22)18-26(15-21,17-24)23(28)12-20-8-10-27-11-9-20/h3-7,20-21,27H,2,8-19H2,1H3/t21?,24-,25+,26?/m0/s1
InChIKeyUJDPAZHWYICVDW-JCEXOGLZSA-N
XLogP4.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 142519906
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 158704968
(3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide
CID 175631093
2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432369
2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
CID 157474360
1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone
CID 159784980
1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]-2-[(2R,4R)-2-methylpiperidin-4-yl]ethanone
CID 162166713
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide
CID 175634227
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone
CID 157269484
(5R)-N-(3,3-dimethylpiperidin-4-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 137436159
methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate
CID 137424690

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone (CID 157309682) is 1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone is CCOC[C@]12CC3CC(C(=O)CC4CCNCC4)(C1)C[C@@](c1ccccc1)(C3)C2.
What is the InChIKey of 1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone?
The InChIKey is UJDPAZHWYICVDW-JCEXOGLZSA-N. The full InChI is InChI=1S/C26H37NO2/c1-2-29-19-24-13-21-14-25(16-24,22-6-4-3-5-7-22)18-26(15-21,17-24)23(28)12-20-8-10-27-11-9-20/h3-7,20-21,27H,2,8-19H2,1H3/t21?,24-,25+,26?/m0/s1.
What are the key properties of 1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone?
1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone has a molecular weight of 395.59 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 157309682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).