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CID 44770746

PubChem CID
44770746
Structure
CID 44770746_small.png
Molecular Formula
Status
Non-live
Molecular Weight
403.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770746.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-cyanophenyl)-2-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)acetamide

2.1.2 InChI

InChI=1S/C24H25N3O3/c1-16-10-20-21(28)13-24(30-22(20)11-17(16)2)6-8-27(9-7-24)15-23(29)26-19-5-3-4-18(12-19)14-25/h3-5,10-12H,6-9,13,15H2,1-2H3,(H,26,29)

2.1.3 InChIKey

LWAULGHUTXKCII-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC2=C(C=C1C)OC3(CCN(CC3)CC(=O)NC4=CC=CC(=C4)C#N)CC2=O

2.2 Molecular Formula

C24H25N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
403.5 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
403.18959167 g/mol
Property Name
Monoisotopic Mass
Property Value
403.18959167 g/mol
Property Name
Topological Polar Surface Area
Property Value
82.4 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
706
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
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS