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CID 44780540

PubChem CID
44780540
Structure
CID 44780540_small.png
Molecular Formula
Status
Non-live
Molecular Weight
446.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44780540.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-1-benzoylpyrrolidin-2-yl]-[4-[(4-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone

2.1.2 InChI

InChI=1S/C27H34N4O2/c32-26(23-7-2-1-3-8-23)31-16-6-9-25(31)27(33)30-19-17-28(18-20-30)21-22-10-12-24(13-11-22)29-14-4-5-15-29/h1-3,7-8,10-13,25H,4-6,9,14-21H2/t25-/m1/s1

2.1.3 InChIKey

XFHLXBRBCQTGSB-RUZDIDTESA-N

2.1.4 SMILES

C1CCN(C1)C2=CC=C(C=C2)CN3CCN(CC3)C(=O)[C@H]4CCCN4C(=O)C5=CC=CC=C5

2.2 Molecular Formula

C27H34N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
446.6 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
446.26817634 g/mol
Property Name
Monoisotopic Mass
Property Value
446.26817634 g/mol
Property Name
Topological Polar Surface Area
Property Value
47.1A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
657
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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