9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C26H37NO2 — CID 171956497

IUPAC9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCC12CC3CC(C)(C1)CC(C1(O)CC4COCC(C1)N4Cc1ccccc1)(C3)C2
InChIInChI=1S/C26H37NO2/c1-23-8-20-9-24(2,16-23)18-25(10-20,17-23)26(28)11-21-14-29-15-22(12-26)27(21)13-19-6-4-3-5-7-19/h3-7,20-22,28H,8-18H2,1-2H3
InChIKeyWNRYMPKXYRKEEO-UHFFFAOYSA-N
MW395.59 g/mol
LogP4.78
Rot. Bonds3

About 9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171956497) has the molecular formula C26H37NO2 and a molecular weight of 395.59 g/mol. Its IUPAC name is 9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171956497
Molecular FormulaC26H37NO2
Molecular Weight395.59 g/mol
Exact Mass395.28
IUPAC Name9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCC12CC3CC(C)(C1)CC(C1(O)CC4COCC(C1)N4Cc1ccccc1)(C3)C2
InChIInChI=1S/C26H37NO2/c1-23-8-20-9-24(2,16-23)18-25(10-20,17-23)26(28)11-21-14-29-15-22(12-26)27(21)13-19-6-4-3-5-7-19/h3-7,20-22,28H,8-18H2,1-2H3
InChIKeyWNRYMPKXYRKEEO-UHFFFAOYSA-N
XLogP4.78
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171956497) is 9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is CC12CC3CC(C)(C1)CC(C1(O)CC4COCC(C1)N4Cc1ccccc1)(C3)C2.
What is the InChIKey of 9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is WNRYMPKXYRKEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO2/c1-23-8-20-9-24(2,16-23)18-25(10-20,17-23)26(28)11-21-14-29-15-22(12-26)27(21)13-19-6-4-3-5-7-19/h3-7,20-22,28H,8-18H2,1-2H3.
What are the key properties of 9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 395.59 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171956497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).