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

C20H19N3O — CID 15945679

IUPAC(2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1/C(=C/c1ccccn1)C(=O)/C2=C\c1ccccn1
InChIInChI=1S/C20H19N3O/c1-23-18-8-9-19(23)17(13-15-7-3-5-11-22-15)20(24)16(18)12-14-6-2-4-10-21-14/h2-7,10-13,18-19H,8-9H2,1H3/b16-12-,17-13-
InChIKeyJMGRVFAALAEULJ-MCOFMCJXSA-N
MW317.39 g/mol
LogP2.99
Rot. Bonds2

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

(2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 15945679) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is (2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID15945679
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name(2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1/C(=C/c1ccccn1)C(=O)/C2=C\c1ccccn1
InChIInChI=1S/C20H19N3O/c1-23-18-8-9-19(23)17(13-15-7-3-5-11-22-15)20(24)16(18)12-14-6-2-4-10-21-14/h2-7,10-13,18-19H,8-9H2,1H3/b16-12-,17-13-
InChIKeyJMGRVFAALAEULJ-MCOFMCJXSA-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 (2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one (CID 15945679) is (2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one is CN1C2CCC1/C(=C/c1ccccn1)C(=O)/C2=C\c1ccccn1.
What is the InChIKey of (2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is JMGRVFAALAEULJ-MCOFMCJXSA-N. The full InChI is InChI=1S/C20H19N3O/c1-23-18-8-9-19(23)17(13-15-7-3-5-11-22-15)20(24)16(18)12-14-6-2-4-10-21-14/h2-7,10-13,18-19H,8-9H2,1H3/b16-12-,17-13-.
What are the key properties of (2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
(2Z,4Z)-8-methyl-2,4-bis(pyridin-2-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 (2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 15945679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).