1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride

C13H19ClN2O2 — CID 68597482

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride
SMILESCc1ccoc1C(=O)N1CCN2CCC1CC2.Cl
InChIInChI=1S/C13H18N2O2.ClH/c1-10-4-9-17-12(10)13(16)15-8-7-14-5-2-11(15)3-6-14;/h4,9,11H,2-3,5-8H2,1H3;1H
InChIKeyJWTKXHHUBWEYKZ-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.93
Rot. Bonds1

About 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride

1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride (PubChem CID 68597482) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride
PubChem CID68597482
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride
SMILESCc1ccoc1C(=O)N1CCN2CCC1CC2.Cl
InChIInChI=1S/C13H18N2O2.ClH/c1-10-4-9-17-12(10)13(16)15-8-7-14-5-2-11(15)3-6-14;/h4,9,11H,2-3,5-8H2,1H3;1H
InChIKeyJWTKXHHUBWEYKZ-UHFFFAOYSA-N
XLogP1.93
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride (CID 68597482) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride is Cc1ccoc1C(=O)N1CCN2CCC1CC2.Cl.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride?
The InChIKey is JWTKXHHUBWEYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.ClH/c1-10-4-9-17-12(10)13(16)15-8-7-14-5-2-11(15)3-6-14;/h4,9,11H,2-3,5-8H2,1H3;1H.
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride?
1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride has a molecular weight of 270.76 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methylfuran-2-yl)methanone;hydrochloride is sourced from PubChem (CID 68597482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).