(1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol

C22H28N2O2 — CID 92559130

IUPAC(1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ccc(CN2C[C@H]3CCC[C@@H](C2)C3(O)c2ccc(C)cn2)cc1
InChIInChI=1S/C22H28N2O2/c1-16-6-11-21(23-12-16)22(25)18-4-3-5-19(22)15-24(14-18)13-17-7-9-20(26-2)10-8-17/h6-12,18-19,25H,3-5,13-15H2,1-2H3/t18-,19+,22?
InChIKeyCNENXFOFFMTBJF-QIDMFYOTSA-N
MW352.48 g/mol
LogP3.52
Rot. Bonds4

About (1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol

(1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 92559130) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID92559130
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ccc(CN2C[C@H]3CCC[C@@H](C2)C3(O)c2ccc(C)cn2)cc1
InChIInChI=1S/C22H28N2O2/c1-16-6-11-21(23-12-16)22(25)18-4-3-5-19(22)15-24(14-18)13-17-7-9-20(26-2)10-8-17/h6-12,18-19,25H,3-5,13-15H2,1-2H3/t18-,19+,22?
InChIKeyCNENXFOFFMTBJF-QIDMFYOTSA-N
XLogP3.52
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216520
(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064182
(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064106
3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216494
9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 16673924
(1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064038
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216463
(1S,5S)-3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064040
(3aS,4S,6aR)-2-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 95852224
3-[(2,4-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216425
8-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
CID 69431075
3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46956057

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol (CID 92559130) is (1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol is COc1ccc(CN2C[C@H]3CCC[C@@H](C2)C3(O)c2ccc(C)cn2)cc1.
What is the InChIKey of (1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is CNENXFOFFMTBJF-QIDMFYOTSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-16-6-11-21(23-12-16)22(25)18-4-3-5-19(22)15-24(14-18)13-17-7-9-20(26-2)10-8-17/h6-12,18-19,25H,3-5,13-15H2,1-2H3/t18-,19+,22?.
What are the key properties of (1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
(1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 352.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 92559130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).