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

C20H20N3O+ — CID 4232808

IUPAC8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one
SMILESC[NH+]1C2CCC1C(=Cc1cccnc1)C(=O)C2=Cc1cccnc1
InChIInChI=1S/C20H19N3O/c1-23-18-6-7-19(23)17(11-15-5-3-9-22-13-15)20(24)16(18)10-14-4-2-8-21-12-14/h2-5,8-13,18-19H,6-7H2,1H3/p+1
InChIKeyGZYDXLNQYNGTGS-UHFFFAOYSA-O
MW318.40 g/mol
LogP1.57
Rot. Bonds2

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

8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one (PubChem CID 4232808) has the molecular formula C20H20N3O+ and a molecular weight of 318.40 g/mol. Its IUPAC name is 8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one
PubChem CID4232808
Molecular FormulaC20H20N3O+
Molecular Weight318.40 g/mol
Exact Mass318.16
IUPAC Name8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one
SMILESC[NH+]1C2CCC1C(=Cc1cccnc1)C(=O)C2=Cc1cccnc1
InChIInChI=1S/C20H19N3O/c1-23-18-6-7-19(23)17(11-15-5-3-9-22-13-15)20(24)16(18)10-14-4-2-8-21-12-14/h2-5,8-13,18-19H,6-7H2,1H3/p+1
InChIKeyGZYDXLNQYNGTGS-UHFFFAOYSA-O
XLogP1.57
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
CID 71845911
(3E,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
CID 2265242
(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 11529297
2-benzylidene-3-pyridin-3-ylcyclohexan-1-one
CID 68642932
ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate
CID 52882982
hydrazine;pyridine-3-carbaldehyde
CID 174684947
pyridine-3-carbaldehyde;hydrate;hydrochloride
CID 87987230
(2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one
CID 58752495
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824
(5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one
CID 11172510
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 169098271
1-methyl-3-(pyridin-3-ylmethylidene)indol-2-one
CID 964257

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one (CID 4232808) is 8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one is C[NH+]1C2CCC1C(=Cc1cccnc1)C(=O)C2=Cc1cccnc1.
What is the InChIKey of 8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one?
The InChIKey is GZYDXLNQYNGTGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N3O/c1-23-18-6-7-19(23)17(11-15-5-3-9-22-13-15)20(24)16(18)10-14-4-2-8-21-12-14/h2-5,8-13,18-19H,6-7H2,1H3/p+1.
What are the key properties of 8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one?
8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one has a molecular weight of 318.40 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 4232808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).