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CID 42383571

PubChem CID
42383571
Structure
CID 42383571_small.png
Molecular Formula
Status
Non-live
Molecular Weight
373.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42383571.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-4-cyclopentyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]piperazin-4-ium-2-one

2.1.2 InChI

InChI=1S/C19H28N6O2/c26-18(24-11-9-23(10-12-24)17-14-20-5-6-21-17)13-16-19(27)22-7-8-25(16)15-3-1-2-4-15/h5-6,14-16H,1-4,7-13H2,(H,22,27)/p+1/t16-/m1/s1

2.1.3 InChIKey

WLJBGLOCENJHSG-MRXNPFEDSA-O

2.1.4 SMILES

C1CCC(C1)[NH+]2CCNC(=O)[C@H]2CC(=O)N3CCN(CC3)C4=NC=CN=C4

2.2 Molecular Formula

C19H29N6O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
373.5 g/mol
Property Name
XLogP3-AA
Property Value
-0.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
373.23519919 g/mol
Property Name
Monoisotopic Mass
Property Value
373.23519919 g/mol
Property Name
Topological Polar Surface Area
Property Value
82.9 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
530
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