2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one

C16H17N3O — CID 139023257

IUPAC2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESC=C1CC2CCC(C1)N2c1cc(=O)n2ccccc2n1
InChIInChI=1S/C16H17N3O/c1-11-8-12-5-6-13(9-11)19(12)15-10-16(20)18-7-3-2-4-14(18)17-15/h2-4,7,10,12-13H,1,5-6,8-9H2
InChIKeyJMMQHCADIKOJQJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.38
Rot. Bonds1

About 2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one

2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 139023257) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID139023257
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESC=C1CC2CCC(C1)N2c1cc(=O)n2ccccc2n1
InChIInChI=1S/C16H17N3O/c1-11-8-12-5-6-13(9-11)19(12)15-10-16(20)18-7-3-2-4-14(18)17-15/h2-4,7,10,12-13H,1,5-6,8-9H2
InChIKeyJMMQHCADIKOJQJ-UHFFFAOYSA-N
XLogP2.38
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one (CID 139023257) is 2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one is C=C1CC2CCC(C1)N2c1cc(=O)n2ccccc2n1.
What is the InChIKey of 2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JMMQHCADIKOJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-11-8-12-5-6-13(9-11)19(12)15-10-16(20)18-7-3-2-4-14(18)17-15/h2-4,7,10,12-13H,1,5-6,8-9H2.
What are the key properties of 2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one?
2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 267.33 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 139023257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).