(1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane

C15H22N2O2 — CID 124831413

IUPAC(1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCCN1CCO[C@H]2CC[C@H]1[C@@H]2OCc1ccncc1
InChIInChI=1S/C15H22N2O2/c1-2-17-9-10-18-14-4-3-13(17)15(14)19-11-12-5-7-16-8-6-12/h5-8,13-15H,2-4,9-11H2,1H3/t13-,14-,15-/m0/s1
InChIKeySALXJGHYOBHTAC-KKUMJFAQSA-N
MW262.35 g/mol
LogP1.85
Rot. Bonds4

About (1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane

(1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane (PubChem CID 124831413) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
PubChem CID124831413
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCCN1CCO[C@H]2CC[C@H]1[C@@H]2OCc1ccncc1
InChIInChI=1S/C15H22N2O2/c1-2-17-9-10-18-14-4-3-13(17)15(14)19-11-12-5-7-16-8-6-12/h5-8,13-15H,2-4,9-11H2,1H3/t13-,14-,15-/m0/s1
InChIKeySALXJGHYOBHTAC-KKUMJFAQSA-N
XLogP1.85
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane with MolForge

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Related Compounds

5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131641962
5-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131653263
(1S,6S,9R)-9-(pyridin-4-ylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124801569
(1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98812267
5-(furan-3-ylmethyl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155854612
5-[(1-methylpyrazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155842038
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131651705
5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155825028
5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155832797
(4aS,7S,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366001
(4aS,7S,7aR)-4-(2-phenylethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155875865
(1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124525815

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane (CID 124831413) is (1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane is CCN1CCO[C@H]2CC[C@H]1[C@@H]2OCc1ccncc1.
What is the InChIKey of (1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane?
The InChIKey is SALXJGHYOBHTAC-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-17-9-10-18-14-4-3-13(17)15(14)19-11-12-5-7-16-8-6-12/h5-8,13-15H,2-4,9-11H2,1H3/t13-,14-,15-/m0/s1.
What are the key properties of (1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane?
(1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane has a molecular weight of 262.35 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 124831413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).