N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride

C22H28Cl2N4O2 — CID 119635385

About N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride

N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride (PubChem CID 119635385) has the molecular formula C22H28Cl2N4O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride
• PubChem CID: 119635385
• Molecular Formula: C22H28Cl2N4O2
• Molecular Weight: 451.40 g/mol
• Exact Mass: 450.16
• IUPAC Name: N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride
• SMILES: Cl.Cl.O=C(NC(Cc1cccnc1)C(=O)N1CCC2CCC(C1)N2)c1ccccc1
• InChI: InChI=1S/C22H26N4O2.2ClH/c27-21(17-6-2-1-3-7-17)25-20(13-16-5-4-11-23-14-16)22(28)26-12-10-18-8-9-19(15-26)24-18;;/h1-7,11,14,18-20,24H,8-10,12-13,15H2,(H,25,27);2*1H
• InChIKey: BAPYJPFIIGXDQB-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.40
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride?

The IUPAC name of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride (CID 119635385) is N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride.

What is the SMILES notation for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride?

The canonical SMILES for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride is Cl.Cl.O=C(NC(Cc1cccnc1)C(=O)N1CCC2CCC(C1)N2)c1ccccc1.

What is the InChIKey of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride?

The InChIKey is BAPYJPFIIGXDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.2ClH/c27-21(17-6-2-1-3-7-17)25-20(13-16-5-4-11-23-14-16)22(28)26-12-10-18-8-9-19(15-26)24-18;;/h1-7,11,14,18-20,24H,8-10,12-13,15H2,(H,25,27);2*1H.

What are the key properties of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride?

N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride has a molecular weight of 451.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride is sourced from PubChem (CID 119635385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).