3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol

C25H33NO — CID 155771777

IUPAC3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESCCC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C25H33NO/c1-2-8-23-24-13-7-15-25(23,21-11-6-12-22(27)19-21)16-18-26(24)17-14-20-9-4-3-5-10-20/h3-6,9-12,19,23-24,27H,2,7-8,13-18H2,1H3/t23-,24-,25-/m0/s1
InChIKeyGWXQYLLBILOVKW-SDHOMARFSA-N
MW363.55 g/mol
LogP5.55
Rot. Bonds6

About 3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol

3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol (PubChem CID 155771777) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is 3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol.

Molecular Properties

Compound Name3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
PubChem CID155771777
Molecular FormulaC25H33NO
Molecular Weight363.55 g/mol
Exact Mass363.26
IUPAC Name3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESCCC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C25H33NO/c1-2-8-23-24-13-7-15-25(23,21-11-6-12-22(27)19-21)16-18-26(24)17-14-20-9-4-3-5-10-20/h3-6,9-12,19,23-24,27H,2,7-8,13-18H2,1H3/t23-,24-,25-/m0/s1
InChIKeyGWXQYLLBILOVKW-SDHOMARFSA-N
XLogP5.55
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The IUPAC name of 3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol (CID 155771777) is 3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol.
What is the SMILES notation for 3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The canonical SMILES for 3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol is CCC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1.
What is the InChIKey of 3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The InChIKey is GWXQYLLBILOVKW-SDHOMARFSA-N. The full InChI is InChI=1S/C25H33NO/c1-2-8-23-24-13-7-15-25(23,21-11-6-12-22(27)19-21)16-18-26(24)17-14-20-9-4-3-5-10-20/h3-6,9-12,19,23-24,27H,2,7-8,13-18H2,1H3/t23-,24-,25-/m0/s1.
What are the key properties of 3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol has a molecular weight of 363.55 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol is sourced from PubChem (CID 155771777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).