2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone

C26H35NO — CID 158432372

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
SMILESC[C@]12CC3CC(C(=O)C[C@H]4CN5CCC4CC5)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C26H35NO/c1-24-12-19-13-25(16-24,22-5-3-2-4-6-22)18-26(14-19,17-24)23(28)11-21-15-27-9-7-20(21)8-10-27/h2-6,19-21H,7-18H2,1H3/t19?,21-,24+,25+,26?/m0/s1
InChIKeyIUWSXOHDDNORHW-CNSNRWDCSA-N
MW377.57 g/mol
LogP5.22
Rot. Bonds4

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone (PubChem CID 158432372) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
PubChem CID158432372
Molecular FormulaC26H35NO
Molecular Weight377.57 g/mol
Exact Mass377.27
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
SMILESC[C@]12CC3CC(C(=O)C[C@H]4CN5CCC4CC5)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C26H35NO/c1-24-12-19-13-25(16-24,22-5-3-2-4-6-22)18-26(14-19,17-24)23(28)11-21-15-27-9-7-20(21)8-10-27/h2-6,19-21H,7-18H2,1H3/t19?,21-,24+,25+,26?/m0/s1
InChIKeyIUWSXOHDDNORHW-CNSNRWDCSA-N
XLogP5.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone
CID 157269484
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
CID 157063034
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-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;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;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 159804017
2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432369
(3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide
CID 166908847
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972
1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]-2-[(2R,4R)-2-methylpiperidin-4-yl]ethanone
CID 162166713
1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone
CID 159784980
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
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435862
(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone
CID 142519878
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3R)-3-ethyl-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-methyl-7-phenyladamantane-1-carboxamide
CID 167295259

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone (CID 158432372) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone is C[C@]12CC3CC(C(=O)C[C@H]4CN5CCC4CC5)(C1)C[C@@](c1ccccc1)(C3)C2.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone?
The InChIKey is IUWSXOHDDNORHW-CNSNRWDCSA-N. The full InChI is InChI=1S/C26H35NO/c1-24-12-19-13-25(16-24,22-5-3-2-4-6-22)18-26(14-19,17-24)23(28)11-21-15-27-9-7-20(21)8-10-27/h2-6,19-21H,7-18H2,1H3/t19?,21-,24+,25+,26?/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone has a molecular weight of 377.57 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone is sourced from PubChem (CID 158432372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).