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CID 44778250

PubChem CID
44778250
Structure
CID 44778250_small.png
Molecular Formula
Status
Non-live
Molecular Weight
413.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44778250.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one

2.1.2 InChI

InChI=1S/C26H27N3O2/c30-25-17-23(19-29(25)24-8-2-1-3-9-24)26(31)28-14-12-27(13-15-28)18-20-10-11-21-6-4-5-7-22(21)16-20/h1-11,16,23H,12-15,17-19H2

2.1.3 InChIKey

ZVVLFIWDUOTGNW-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCN1CC2=CC3=CC=CC=C3C=C2)C(=O)C4CC(=O)N(C4)C5=CC=CC=C5

2.2 Molecular Formula

C26H27N3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
413.5 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
413.21032711 g/mol
Property Name
Monoisotopic Mass
Property Value
413.21032711 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.9 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
639
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
1
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