3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol

C27H30N2O2 — CID 110216463

IUPAC3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1cccc(-c2cccc(CN3CC4CCCC(C3)C4(O)c3ccccn3)c2)c1
InChIInChI=1S/C27H30N2O2/c1-31-25-12-5-9-22(16-25)21-8-4-7-20(15-21)17-29-18-23-10-6-11-24(19-29)27(23,30)26-13-2-3-14-28-26/h2-5,7-9,12-16,23-24,30H,6,10-11,17-19H2,1H3
InChIKeyLBNDXIJOECADRH-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.88
Rot. Bonds5

About 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol

3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 110216463) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID110216463
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1cccc(-c2cccc(CN3CC4CCCC(C3)C4(O)c3ccccn3)c2)c1
InChIInChI=1S/C27H30N2O2/c1-31-25-12-5-9-22(16-25)21-8-4-7-20(15-21)17-29-18-23-10-6-11-24(19-29)27(23,30)26-13-2-3-14-28-26/h2-5,7-9,12-16,23-24,30H,6,10-11,17-19H2,1H3
InChIKeyLBNDXIJOECADRH-UHFFFAOYSA-N
XLogP4.88
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5S)-3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064040
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216594
3-[(2,4-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216425
3-[(2,6-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216424
(1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064038
(1S,5S)-3-[(3-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063834
(1R,5R)-3-[(3,4-difluorophenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063962
3-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216448
(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063956
(1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 92589967
(1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063996
(1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064033

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (CID 110216463) is 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is COc1cccc(-c2cccc(CN3CC4CCCC(C3)C4(O)c3ccccn3)c2)c1.
What is the InChIKey of 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is LBNDXIJOECADRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-31-25-12-5-9-22(16-25)21-8-4-7-20(15-21)17-29-18-23-10-6-11-24(19-29)27(23,30)26-13-2-3-14-28-26/h2-5,7-9,12-16,23-24,30H,6,10-11,17-19H2,1H3.
What are the key properties of 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 414.55 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 110216463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).