1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

C23H30N4O — CID 72927087

About 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (PubChem CID 72927087) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• PubChem CID: 72927087
• Molecular Formula: C23H30N4O
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.24
• IUPAC Name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2)Cc1cccnc1
• InChI: InChI=1S/C23H30N4O/c1-25(13-20-8-5-11-24-12-20)18-23(28)27-16-21-9-10-22(27)17-26(15-21)14-19-6-3-2-4-7-19/h2-8,11-12,21-22H,9-10,13-18H2,1H3/t21-,22+/m0/s1
• InChIKey: OUWANJIOMVQKPP-FCHUYYIVSA-N
• XLogP: 2.64
• TPSA: 39.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

The IUPAC name of 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (CID 72927087) is 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

What is the SMILES notation for 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

The canonical SMILES for 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2)Cc1cccnc1.

What is the InChIKey of 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

The InChIKey is OUWANJIOMVQKPP-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H30N4O/c1-25(13-20-8-5-11-24-12-20)18-23(28)27-16-21-9-10-22(27)17-26(15-21)14-19-6-3-2-4-7-19/h2-8,11-12,21-22H,9-10,13-18H2,1H3/t21-,22+/m0/s1.

What are the key properties of 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone has a molecular weight of 378.52 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is sourced from PubChem (CID 72927087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).