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CID 40470307

PubChem CID
40470307
Structure
CID 40470307_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
331.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40470307.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(4-phenyl-2-piperidin-1-yl-1H-pyrimidin-6-ylidene)cyclohexa-2,4-dien-1-one

2.1.2 InChI

InChI=1S/C21H21N3O/c25-20-12-6-5-11-17(20)19-15-18(16-9-3-1-4-10-16)22-21(23-19)24-13-7-2-8-14-24/h1,3-6,9-12,15H,2,7-8,13-14H2,(H,22,23)

2.1.3 InChIKey

NWDYVSKTLNUTML-UHFFFAOYSA-N

2.1.4 SMILES

C1CCN(CC1)C2=NC(=CC(=C3C=CC=CC3=O)N2)C4=CC=CC=C4

2.2 Molecular Formula

C21H21N3O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
331.4 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
331.168462302 g/mol
Property Name
Monoisotopic Mass
Property Value
331.168462302 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.7 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
684
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS