3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

C17H28N4O2 — CID 72854297

IUPAC3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCCOCCC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1nc[nH]c1C)C2
InChIInChI=1S/C17H28N4O2/c1-3-23-7-6-17(22)21-9-14-4-5-15(21)10-20(8-14)11-16-13(2)18-12-19-16/h12,14-15H,3-11H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
InChIKeyBFWMMLVFKHZAJX-LSDHHAIUSA-N
MW320.44 g/mol
LogP1.57
Rot. Bonds6

About 3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (PubChem CID 72854297) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID72854297
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCCOCCC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1nc[nH]c1C)C2
InChIInChI=1S/C17H28N4O2/c1-3-23-7-6-17(22)21-9-14-4-5-15(21)10-20(8-14)11-16-13(2)18-12-19-16/h12,14-15H,3-11H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
InChIKeyBFWMMLVFKHZAJX-LSDHHAIUSA-N
XLogP1.57
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (CID 72854297) is 3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is CCOCCC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1nc[nH]c1C)C2.
What is the InChIKey of 3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The InChIKey is BFWMMLVFKHZAJX-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-3-23-7-6-17(22)21-9-14-4-5-15(21)10-20(8-14)11-16-13(2)18-12-19-16/h12,14-15H,3-11H2,1-2H3,(H,18,19)/t14-,15+/m0/s1.
What are the key properties of 3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one has a molecular weight of 320.44 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is sourced from PubChem (CID 72854297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).