2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride

C21H38Cl2N4O2 — CID 119836910

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H36N4O2.2ClH/c26-20(15-17-13-18-5-6-19(14-17)22-18)25-11-9-23(10-12-25)16-21(27)24-7-3-1-2-4-8-24;;/h17-19,22H,1-16H2;2*1H
InChIKeyDIBZLDJONMNXOV-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.30
Rot. Bonds4

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119836910) has the molecular formula C21H38Cl2N4O2 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride
PubChem CID119836910
Molecular FormulaC21H38Cl2N4O2
Molecular Weight449.47 g/mol
Exact Mass448.24
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H36N4O2.2ClH/c26-20(15-17-13-18-5-6-19(14-17)22-18)25-11-9-23(10-12-25)16-21(27)24-7-3-1-2-4-8-24;;/h17-19,22H,1-16H2;2*1H
InChIKeyDIBZLDJONMNXOV-UHFFFAOYSA-N
XLogP2.30
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride (CID 119836910) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride is Cl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is DIBZLDJONMNXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.2ClH/c26-20(15-17-13-18-5-6-19(14-17)22-18)25-11-9-23(10-12-25)16-21(27)24-7-3-1-2-4-8-24;;/h17-19,22H,1-16H2;2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 449.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119836910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).