1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride

C14H20ClN3O2 — CID 119637449

IUPAC1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride
SMILESCl.O=C(Cn1ccccc1=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H19N3O2.ClH/c18-13-3-1-2-7-16(13)10-14(19)17-8-6-11-4-5-12(9-17)15-11;/h1-3,7,11-12,15H,4-6,8-10H2;1H
InChIKeyXLZAJBGZJLPMDN-UHFFFAOYSA-N
MW297.79 g/mol
LogP0.62
Rot. Bonds2

About 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride

1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride (PubChem CID 119637449) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride
PubChem CID119637449
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride
SMILESCl.O=C(Cn1ccccc1=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H19N3O2.ClH/c18-13-3-1-2-7-16(13)10-14(19)17-8-6-11-4-5-12(9-17)15-11;/h1-3,7,11-12,15H,4-6,8-10H2;1H
InChIKeyXLZAJBGZJLPMDN-UHFFFAOYSA-N
XLogP0.62
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride?
The IUPAC name of 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride (CID 119637449) is 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride is Cl.O=C(Cn1ccccc1=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride?
The InChIKey is XLZAJBGZJLPMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.ClH/c18-13-3-1-2-7-16(13)10-14(19)17-8-6-11-4-5-12(9-17)15-11;/h1-3,7,11-12,15H,4-6,8-10H2;1H.
What are the key properties of 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride?
1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride has a molecular weight of 297.79 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 119637449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).