[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone

C20H22N2O3 — CID 110211700

IUPAC[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
SMILESCOc1ccc(OC[C@@H]2C3CCC(C3)N2C(=O)c2ccccn2)cc1
InChIInChI=1S/C20H22N2O3/c1-24-16-7-9-17(10-8-16)25-13-19-14-5-6-15(12-14)22(19)20(23)18-4-2-3-11-21-18/h2-4,7-11,14-15,19H,5-6,12-13H2,1H3/t14?,15?,19-/m1/s1
InChIKeyIDLGMOLGNHBWLP-JFIBYHEFSA-N
MW338.41 g/mol
LogP3.16
Rot. Bonds5

About [(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone

[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone (PubChem CID 110211700) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
PubChem CID110211700
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
SMILESCOc1ccc(OC[C@@H]2C3CCC(C3)N2C(=O)c2ccccn2)cc1
InChIInChI=1S/C20H22N2O3/c1-24-16-7-9-17(10-8-16)25-13-19-14-5-6-15(12-14)22(19)20(23)18-4-2-3-11-21-18/h2-4,7-11,14-15,19H,5-6,12-13H2,1H3/t14?,15?,19-/m1/s1
InChIKeyIDLGMOLGNHBWLP-JFIBYHEFSA-N
XLogP3.16
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
CID 110211715
[(1S,3R,4S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
CID 98057399
cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 110211728
3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 110211701
(4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 98057409
methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate
CID 176763980
2-methoxy-1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 110211601
2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 98057140
(1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 98057443
[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 110211675
cyclopropyl-[(1S,3S,4S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 98057482
1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 98057142

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone (CID 110211700) is [(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone is COc1ccc(OC[C@@H]2C3CCC(C3)N2C(=O)c2ccccn2)cc1.
What is the InChIKey of [(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone?
The InChIKey is IDLGMOLGNHBWLP-JFIBYHEFSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-24-16-7-9-17(10-8-16)25-13-19-14-5-6-15(12-14)22(19)20(23)18-4-2-3-11-21-18/h2-4,7-11,14-15,19H,5-6,12-13H2,1H3/t14?,15?,19-/m1/s1.
What are the key properties of [(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone?
[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone has a molecular weight of 338.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 110211700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).