3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one

C29H25N3O — CID 68766150

IUPAC3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one
SMILESO=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=Cc1cnccn1
InChIInChI=1S/C29H25N3O/c33-28-16-19-32(22-23(28)20-27-21-30-17-18-31-27)29(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,17-18,20-21H,16,19,22H2
InChIKeyJBZQKXURJAZOQF-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.13
Rot. Bonds5

About 3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one

3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one (PubChem CID 68766150) has the molecular formula C29H25N3O and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one.

Molecular Properties

Compound Name3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one
PubChem CID68766150
Molecular FormulaC29H25N3O
Molecular Weight431.54 g/mol
Exact Mass431.20
IUPAC Name3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one
SMILESO=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=Cc1cnccn1
InChIInChI=1S/C29H25N3O/c33-28-16-19-32(22-23(28)20-27-21-30-17-18-31-27)29(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,17-18,20-21H,16,19,22H2
InChIKeyJBZQKXURJAZOQF-UHFFFAOYSA-N
XLogP5.13
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one?
The IUPAC name of 3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one (CID 68766150) is 3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one.
What is the SMILES notation for 3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one?
The canonical SMILES for 3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one is O=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=Cc1cnccn1.
What is the InChIKey of 3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one?
The InChIKey is JBZQKXURJAZOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O/c33-28-16-19-32(22-23(28)20-27-21-30-17-18-31-27)29(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,17-18,20-21H,16,19,22H2.
What are the key properties of 3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one?
3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one has a molecular weight of 431.54 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one is sourced from PubChem (CID 68766150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).