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

C26H23N3O — CID 71845911

IUPAC8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C(=Cc2cccnc2)C2CCC(C1=Cc1cccnc1)N2Cc1ccccc1
InChIInChI=1S/C26H23N3O/c30-26-22(14-20-8-4-12-27-16-20)24-10-11-25(23(26)15-21-9-5-13-28-17-21)29(24)18-19-6-2-1-3-7-19/h1-9,12-17,24-25H,10-11,18H2
InChIKeyAFUDFGRZXCQXSZ-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.56
Rot. Bonds4

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

8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 71845911) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is 8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID71845911
Molecular FormulaC26H23N3O
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC Name8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C(=Cc2cccnc2)C2CCC(C1=Cc1cccnc1)N2Cc1ccccc1
InChIInChI=1S/C26H23N3O/c30-26-22(14-20-8-4-12-27-16-20)24-10-11-25(23(26)15-21-9-5-13-28-17-21)29(24)18-19-6-2-1-3-7-19/h1-9,12-17,24-25H,10-11,18H2
InChIKeyAFUDFGRZXCQXSZ-UHFFFAOYSA-N
XLogP4.56
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.56
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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Related Compounds

11-(pyridin-3-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 56794347
8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one
CID 4232808
8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 53484443
3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
CID 2726690
1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one
CID 71965035
2-benzylidene-3-pyridin-3-ylcyclohexan-1-one
CID 68642932
(3E,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
CID 2265242
(3R,6R)-N-benzyl-6-phenyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 53245887
3-[(E)-2-(1-benzyl-4,5-dihydroimidazol-2-yl)ethenyl]pyridine
CID 11747457
7-benzyl-7-azabicyclo[2.2.1]heptan-2-one
CID 83679878
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-one
CID 10680204
3-(4-phenylbuta-1,3-dienyl)pyridine
CID 71359861

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one (CID 71845911) is 8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one is O=C1C(=Cc2cccnc2)C2CCC(C1=Cc1cccnc1)N2Cc1ccccc1.
What is the InChIKey of 8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is AFUDFGRZXCQXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O/c30-26-22(14-20-8-4-12-27-16-20)24-10-11-25(23(26)15-21-9-5-13-28-17-21)29(24)18-19-6-2-1-3-7-19/h1-9,12-17,24-25H,10-11,18H2.
What are the key properties of 8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 393.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 71845911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).