2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride

C16H30ClN3O — CID 119927631

IUPAC2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride
SMILESCC1CCCC(C)N1C(=O)CN1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C16H29N3O.ClH/c1-12-4-3-5-13(2)19(12)16(20)11-18-9-8-14-6-7-15(10-18)17-14;/h12-15,17H,3-11H2,1-2H3;1H
InChIKeyYCLQRZZMCCPTED-UHFFFAOYSA-N
MW315.89 g/mol
LogP2.02
Rot. Bonds2

About 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride

2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride (PubChem CID 119927631) has the molecular formula C16H30ClN3O and a molecular weight of 315.89 g/mol. Its IUPAC name is 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride
PubChem CID119927631
Molecular FormulaC16H30ClN3O
Molecular Weight315.89 g/mol
Exact Mass315.21
IUPAC Name2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride
SMILESCC1CCCC(C)N1C(=O)CN1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C16H29N3O.ClH/c1-12-4-3-5-13(2)19(12)16(20)11-18-9-8-14-6-7-15(10-18)17-14;/h12-15,17H,3-11H2,1-2H3;1H
InChIKeyYCLQRZZMCCPTED-UHFFFAOYSA-N
XLogP2.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.89
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride (CID 119927631) is 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride is CC1CCCC(C)N1C(=O)CN1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride?
The InChIKey is YCLQRZZMCCPTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O.ClH/c1-12-4-3-5-13(2)19(12)16(20)11-18-9-8-14-6-7-15(10-18)17-14;/h12-15,17H,3-11H2,1-2H3;1H.
What are the key properties of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride?
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride has a molecular weight of 315.89 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119927631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).