1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one

C15H21N3O — CID 72696638

IUPAC1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C15H21N3O/c19-15(4-3-12-2-1-5-16-7-12)18-10-13-6-14(11-18)9-17-8-13/h1-2,5,7,13-14,17H,3-4,6,8-11H2/t13-,14+
InChIKeyYUXBLSAPTLZJRG-OKILXGFUSA-N
MW259.35 g/mol
LogP1.08
Rot. Bonds3

About 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one

1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 72696638) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID72696638
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C15H21N3O/c19-15(4-3-12-2-1-5-16-7-12)18-10-13-6-14(11-18)9-17-8-13/h1-2,5,7,13-14,17H,3-4,6,8-11H2/t13-,14+
InChIKeyYUXBLSAPTLZJRG-OKILXGFUSA-N
XLogP1.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one (CID 72696638) is 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one is O=C(CCc1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1.
What is the InChIKey of 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is YUXBLSAPTLZJRG-OKILXGFUSA-N. The full InChI is InChI=1S/C15H21N3O/c19-15(4-3-12-2-1-5-16-7-12)18-10-13-6-14(11-18)9-17-8-13/h1-2,5,7,13-14,17H,3-4,6,8-11H2/t13-,14+.
What are the key properties of 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one?
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 259.35 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 72696638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).