(1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol

C27H30N2O2 — CID 98064038

IUPAC(1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ccccc1-c1ccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2ccccn2)cc1
InChIInChI=1S/C27H30N2O2/c1-31-25-10-3-2-9-24(25)21-14-12-20(13-15-21)17-29-18-22-7-6-8-23(19-29)27(22,30)26-11-4-5-16-28-26/h2-5,9-16,22-23,30H,6-8,17-19H2,1H3/t22-,23-/m0/s1
InChIKeySDJJTVJNJWBLPG-GOTSBHOMSA-N
MW414.55 g/mol
LogP4.88
Rot. Bonds5

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

(1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98064038) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98064038
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ccccc1-c1ccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2ccccn2)cc1
InChIInChI=1S/C27H30N2O2/c1-31-25-10-3-2-9-24(25)21-14-12-20(13-15-21)17-29-18-22-7-6-8-23(19-29)27(22,30)26-11-4-5-16-28-26/h2-5,9-16,22-23,30H,6-8,17-19H2,1H3/t22-,23-/m0/s1
InChIKeySDJJTVJNJWBLPG-GOTSBHOMSA-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

3-[(2,6-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216424
(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063956
3-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216448
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
3-[(2,4-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216425
(1R,5R)-3-[(3,4-difluorophenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063962
(1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063996
1-[4-[[(1R,5R)-9-hydroxy-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]pyrrolidin-2-one
CID 98063999
(1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 92559130
(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
(1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 92589967

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (CID 98064038) is (1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is COc1ccccc1-c1ccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2ccccn2)cc1.
What is the InChIKey of (1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is SDJJTVJNJWBLPG-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-31-25-10-3-2-9-24(25)21-14-12-20(13-15-21)17-29-18-22-7-6-8-23(19-29)27(22,30)26-11-4-5-16-28-26/h2-5,9-16,22-23,30H,6-8,17-19H2,1H3/t22-,23-/m0/s1.
What are the key properties of (1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-3-[[4-(2-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 (1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98064038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).