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

C25H33NO2 — CID 155771773

IUPAC3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESOCCC[C@H]1[C@@H]2CCCC1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C25H33NO2/c27-18-6-11-23-24-12-5-14-25(23,21-9-4-10-22(28)19-21)15-17-26(24)16-13-20-7-2-1-3-8-20/h1-4,7-10,19,23-24,27-28H,5-6,11-18H2/t23-,24-,25?/m0/s1
InChIKeyBRGBSNFNWHEGOM-JWDFLIAJSA-N
MW379.54 g/mol
LogP4.52
Rot. Bonds7

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

3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol (PubChem CID 155771773) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol.

Molecular Properties

Compound Name3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
PubChem CID155771773
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESOCCC[C@H]1[C@@H]2CCCC1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C25H33NO2/c27-18-6-11-23-24-12-5-14-25(23,21-9-4-10-22(28)19-21)15-17-26(24)16-13-20-7-2-1-3-8-20/h1-4,7-10,19,23-24,27-28H,5-6,11-18H2/t23-,24-,25?/m0/s1
InChIKeyBRGBSNFNWHEGOM-JWDFLIAJSA-N
XLogP4.52
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol with MolForge

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Related Compounds

3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
3-[8-(hydroxymethyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 139511644
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987
(1R,5R,9R)-5-(3-methoxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ol
CID 16756733
3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 46877850
3-[(9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 58680398
ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752331
3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol
CID 73356767
3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide
CID 71396949
3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride
CID 45262435
(1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol
CID 71541564
but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752361

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The IUPAC name of 3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol (CID 155771773) is 3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol.
What is the SMILES notation for 3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The canonical SMILES for 3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol is OCCC[C@H]1[C@@H]2CCCC1(c1cccc(O)c1)CCN2CCc1ccccc1.
What is the InChIKey of 3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The InChIKey is BRGBSNFNWHEGOM-JWDFLIAJSA-N. The full InChI is InChI=1S/C25H33NO2/c27-18-6-11-23-24-12-5-14-25(23,21-9-4-10-22(28)19-21)15-17-26(24)16-13-20-7-2-1-3-8-20/h1-4,7-10,19,23-24,27-28H,5-6,11-18H2/t23-,24-,25?/m0/s1.
What are the key properties of 3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol has a molecular weight of 379.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol is sourced from PubChem (CID 155771773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).