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CID 51853155

PubChem CID
51853155
Structure
CID 51853155_small.png
Molecular Formula
Status
Non-live
Molecular Weight
393.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51853155.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

2.1.2 InChI

InChI=1S/C22H24N4O3/c1-14-20-18(22(27)26-11-10-25-9-3-4-16(25)13-26)12-19(23-21(20)29-24-14)15-5-7-17(28-2)8-6-15/h5-8,12,16H,3-4,9-11,13H2,1-2H3/p+1/t16-/m1/s1

2.1.3 InChIKey

QHVAZSRHWPSRTA-MRXNPFEDSA-O

2.1.4 SMILES

CC1=NOC2=C1C(=CC(=N2)C3=CC=C(C=C3)OC)C(=O)N4CC[NH+]5CCC[C@@H]5C4

2.2 Molecular Formula

C22H25N4O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
393.5 g/mol
Property Name
XLogP3-AA
Property Value
2.8
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
393.19266567 g/mol
Property Name
Monoisotopic Mass
Property Value
393.19266567 g/mol
Property Name
Topological Polar Surface Area
Property Value
72.9 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
597
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