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

C27H37NO — CID 157269484

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone
SMILESCC[C@@]12CC3CC(C(=O)C[C@H]4CN5CCC4CC5)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C27H37NO/c1-2-25-13-20-14-26(17-25,23-6-4-3-5-7-23)19-27(15-20,18-25)24(29)12-22-16-28-10-8-21(22)9-11-28/h3-7,20-22H,2,8-19H2,1H3/t20?,22-,25-,26-,27?/m0/s1
InChIKeyXERVRYLZYDTRMT-BSZIAHPCSA-N
MW391.60 g/mol
LogP5.61
Rot. Bonds5

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

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone (PubChem CID 157269484) has the molecular formula C27H37NO and a molecular weight of 391.60 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone
PubChem CID157269484
Molecular FormulaC27H37NO
Molecular Weight391.60 g/mol
Exact Mass391.29
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone
SMILESCC[C@@]12CC3CC(C(=O)C[C@H]4CN5CCC4CC5)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C27H37NO/c1-2-25-13-20-14-26(17-25,23-6-4-3-5-7-23)19-27(15-20,18-25)24(29)12-22-16-28-10-8-21(22)9-11-28/h3-7,20-22H,2,8-19H2,1H3/t20?,22-,25-,26-,27?/m0/s1
InChIKeyXERVRYLZYDTRMT-BSZIAHPCSA-N
XLogP5.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone (CID 157269484) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone is CC[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-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone?
The InChIKey is XERVRYLZYDTRMT-BSZIAHPCSA-N. The full InChI is InChI=1S/C27H37NO/c1-2-25-13-20-14-26(17-25,23-6-4-3-5-7-23)19-27(15-20,18-25)24(29)12-22-16-28-10-8-21(22)9-11-28/h3-7,20-22H,2,8-19H2,1H3/t20?,22-,25-,26-,27?/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone has a molecular weight of 391.60 g/mol, XLogP of 5.61, 5 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-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone is sourced from PubChem (CID 157269484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).