3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol

C25H34N2O2 — CID 110216393

IUPAC3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ccc(C(C)(C)C)cc1CN1CC2CCCC(C1)C2(O)c1cccnc1
InChIInChI=1S/C25H34N2O2/c1-24(2,3)19-10-11-23(29-4)18(13-19)15-27-16-21-7-5-8-22(17-27)25(21,28)20-9-6-12-26-14-20/h6,9-14,21-22,28H,5,7-8,15-17H2,1-4H3
InChIKeyJOCSVJSQUWGLAR-UHFFFAOYSA-N
MW394.56 g/mol
LogP4.51
Rot. Bonds4

About 3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol

3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 110216393) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID110216393
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ccc(C(C)(C)C)cc1CN1CC2CCCC(C1)C2(O)c1cccnc1
InChIInChI=1S/C25H34N2O2/c1-24(2,3)19-10-11-23(29-4)18(13-19)15-27-16-21-7-5-8-22(17-27)25(21,28)20-9-6-12-26-14-20/h6,9-14,21-22,28H,5,7-8,15-17H2,1-4H3
InChIKeyJOCSVJSQUWGLAR-UHFFFAOYSA-N
XLogP4.51
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol with MolForge

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Related Compounds

(1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063879
(1S,5S)-3-[(3-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063834
3-[(4-fluorophenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216375
(1R,5R)-9-pyridin-3-yl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063916
(1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063901
(1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064046
3-[(2,4-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216425
(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-[(2,3-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
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064145
(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064064

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol (CID 110216393) is 3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol is COc1ccc(C(C)(C)C)cc1CN1CC2CCCC(C1)C2(O)c1cccnc1.
What is the InChIKey of 3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is JOCSVJSQUWGLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-24(2,3)19-10-11-23(29-4)18(13-19)15-27-16-21-7-5-8-22(17-27)25(21,28)20-9-6-12-26-14-20/h6,9-14,21-22,28H,5,7-8,15-17H2,1-4H3.
What are the key properties of 3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 394.56 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 110216393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).