1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one

C18H21N5O2 — CID 72839622

IUPAC1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one
SMILESO=C(Cn1ccc(=O)cc1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C18H21N5O2/c24-16-4-8-21(9-5-16)13-17(25)23-11-14-2-3-15(23)12-22(10-14)18-19-6-1-7-20-18/h1,4-9,14-15H,2-3,10-13H2/t14-,15+/m0/s1
InChIKeyWKSNVGHVKIVVBF-LSDHHAIUSA-N
MW339.40 g/mol
LogP0.77
Rot. Bonds3

About 1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one

1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one (PubChem CID 72839622) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one.

Molecular Properties

Compound Name1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one
PubChem CID72839622
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one
SMILESO=C(Cn1ccc(=O)cc1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C18H21N5O2/c24-16-4-8-21(9-5-16)13-17(25)23-11-14-2-3-15(23)12-22(10-14)18-19-6-1-7-20-18/h1,4-9,14-15H,2-3,10-13H2/t14-,15+/m0/s1
InChIKeyWKSNVGHVKIVVBF-LSDHHAIUSA-N
XLogP0.77
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one?
The IUPAC name of 1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one (CID 72839622) is 1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one.
What is the SMILES notation for 1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one?
The canonical SMILES for 1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one is O=C(Cn1ccc(=O)cc1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2.
What is the InChIKey of 1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one?
The InChIKey is WKSNVGHVKIVVBF-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-16-4-8-21(9-5-16)13-17(25)23-11-14-2-3-15(23)12-22(10-14)18-19-6-1-7-20-18/h1,4-9,14-15H,2-3,10-13H2/t14-,15+/m0/s1.
What are the key properties of 1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one?
1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one has a molecular weight of 339.40 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-4-one is sourced from PubChem (CID 72839622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).