3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C16H17N3O3 — CID 131893886

IUPAC3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C16H17N3O3/c20-12-7-10-4-5-11(8-12)19(10)16(22)13-9-17-14-3-1-2-6-18(14)15(13)21/h1-3,6,9-12,20H,4-5,7-8H2/t10-,11+,12?
InChIKeyIVWLMGXHTGAHHC-FOSCPWQOSA-N
MW299.33 g/mol
LogP0.82
Rot. Bonds1

About 3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 131893886) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID131893886
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C16H17N3O3/c20-12-7-10-4-5-11(8-12)19(10)16(22)13-9-17-14-3-1-2-6-18(14)15(13)21/h1-3,6,9-12,20H,4-5,7-8H2/t10-,11+,12?
InChIKeyIVWLMGXHTGAHHC-FOSCPWQOSA-N
XLogP0.82
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 131893886) is 3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one is O=C(c1cnc2ccccn2c1=O)N1[C@@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of 3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IVWLMGXHTGAHHC-FOSCPWQOSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-12-7-10-4-5-11(8-12)19(10)16(22)13-9-17-14-3-1-2-6-18(14)15(13)21/h1-3,6,9-12,20H,4-5,7-8H2/t10-,11+,12?.
What are the key properties of 3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 299.33 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 131893886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).