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

C22H28N2O3 — CID 98063956

IUPAC(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1cccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2ccccn2)c1OC
InChIInChI=1S/C22H28N2O3/c1-26-19-10-5-7-16(21(19)27-2)13-24-14-17-8-6-9-18(15-24)22(17,25)20-11-3-4-12-23-20/h3-5,7,10-12,17-18,25H,6,8-9,13-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyWHAAEORZLXUCKQ-ROUUACIJSA-N
MW368.48 g/mol
LogP3.22
Rot. Bonds5

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

(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98063956) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98063956
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1cccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2ccccn2)c1OC
InChIInChI=1S/C22H28N2O3/c1-26-19-10-5-7-16(21(19)27-2)13-24-14-17-8-6-9-18(15-24)22(17,25)20-11-3-4-12-23-20/h3-5,7,10-12,17-18,25H,6,8-9,13-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyWHAAEORZLXUCKQ-ROUUACIJSA-N
XLogP3.22
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
3-[(2,4-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216425
(1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064038
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
(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
(1R,5R)-3-[(3,4-difluorophenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063962
3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216450
(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132316
(1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064046

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (CID 98063956) is (1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is COc1cccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2ccccn2)c1OC.
What is the InChIKey of (1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is WHAAEORZLXUCKQ-ROUUACIJSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-26-19-10-5-7-16(21(19)27-2)13-24-14-17-8-6-9-18(15-24)22(17,25)20-11-3-4-12-23-20/h3-5,7,10-12,17-18,25H,6,8-9,13-15H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 368.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98063956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).