8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one

C20H19N3O — CID 75243907

IUPAC8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1C(=Cc1ccncc1)C(=O)C2=Cc1ccncc1
InChIInChI=1S/C20H19N3O/c1-23-18-2-3-19(23)17(13-15-6-10-22-11-7-15)20(24)16(18)12-14-4-8-21-9-5-14/h4-13,18-19H,2-3H2,1H3
InChIKeyNGSIJELMVRCJPQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.99
Rot. Bonds2

About 8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one

8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 75243907) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID75243907
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1C(=Cc1ccncc1)C(=O)C2=Cc1ccncc1
InChIInChI=1S/C20H19N3O/c1-23-18-2-3-19(23)17(13-15-6-10-22-11-7-15)20(24)16(18)12-14-4-8-21-9-5-14/h4-13,18-19H,2-3H2,1H3
InChIKeyNGSIJELMVRCJPQ-UHFFFAOYSA-N
XLogP2.99
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one (CID 75243907) is 8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one is CN1C2CCC1C(=Cc1ccncc1)C(=O)C2=Cc1ccncc1.
What is the InChIKey of 8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is NGSIJELMVRCJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-23-18-2-3-19(23)17(13-15-6-10-22-11-7-15)20(24)16(18)12-14-4-8-21-9-5-14/h4-13,18-19H,2-3H2,1H3.
What are the key properties of 8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 317.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2,4-bis(pyridin-4-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 75243907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).