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CID 44782215

PubChem CID
44782215
Structure
CID 44782215_small.png
Molecular Formula
Status
Non-live
Molecular Weight
354.4 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44782215.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[2-(4-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

2.1.2 InChI

InChI=1S/C20H22N2O4/c1-25-16-8-6-15(7-9-16)21-19(23)13-22-11-10-14-4-3-5-17(18(14)12-22)20(24)26-2/h3-9H,10-13H2,1-2H3,(H,21,23)

2.1.3 InChIKey

RTLJAQXMSNTMSB-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=C(C=C1)NC(=O)CN2CCC3=C(C2)C(=CC=C3)C(=O)OC

2.2 Molecular Formula

C20H22N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
354.4 g/mol
Property Name
XLogP3-AA
Property Value
2.5
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
6
Property Name
Exact Mass
Property Value
354.15795719 g/mol
Property Name
Monoisotopic Mass
Property Value
354.15795719 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.9 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
490
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