3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride

C15H22Cl2N2O — CID 57485764

IUPAC3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride
SMILESCC(C)Oc1cncc(C2=CC3CNC(C2)C3)c1.Cl.Cl
InChIInChI=1S/C15H20N2O.2ClH/c1-10(2)18-15-6-13(8-16-9-15)12-3-11-4-14(5-12)17-7-11;;/h3,6,8-11,14,17H,4-5,7H2,1-2H3;2*1H
InChIKeySDMSVQXVBDBILA-UHFFFAOYSA-N
MW317.26 g/mol
LogP3.48
Rot. Bonds3

About 3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride

3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride (PubChem CID 57485764) has the molecular formula C15H22Cl2N2O and a molecular weight of 317.26 g/mol. Its IUPAC name is 3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride.

Molecular Properties

Compound Name3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride
PubChem CID57485764
Molecular FormulaC15H22Cl2N2O
Molecular Weight317.26 g/mol
Exact Mass316.11
IUPAC Name3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride
SMILESCC(C)Oc1cncc(C2=CC3CNC(C2)C3)c1.Cl.Cl
InChIInChI=1S/C15H20N2O.2ClH/c1-10(2)18-15-6-13(8-16-9-15)12-3-11-4-14(5-12)17-7-11;;/h3,6,8-11,14,17H,4-5,7H2,1-2H3;2*1H
InChIKeySDMSVQXVBDBILA-UHFFFAOYSA-N
XLogP3.48
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride?
The IUPAC name of 3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride (CID 57485764) is 3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride.
What is the SMILES notation for 3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride?
The canonical SMILES for 3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride is CC(C)Oc1cncc(C2=CC3CNC(C2)C3)c1.Cl.Cl.
What is the InChIKey of 3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride?
The InChIKey is SDMSVQXVBDBILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.2ClH/c1-10(2)18-15-6-13(8-16-9-15)12-3-11-4-14(5-12)17-7-11;;/h3,6,8-11,14,17H,4-5,7H2,1-2H3;2*1H.
What are the key properties of 3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride?
3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride has a molecular weight of 317.26 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride is sourced from PubChem (CID 57485764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).