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CID 45130193

PubChem CID
45130193
Structure
CID 45130193_small.png
Molecular Formula
Status
Non-live
Molecular Weight
432.5 g/mol
Dates
  • Create:
    2010-04-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45130193.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-ethoxypropyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

2.1.2 InChI

InChI=1S/C22H28N2O5S/c1-3-29-14-6-13-23-22(25)21-15-17-7-4-5-8-18(17)16-24(21)30(26,27)20-11-9-19(28-2)10-12-20/h4-5,7-12,21H,3,6,13-16H2,1-2H3,(H,23,25)

2.1.3 InChIKey

ZLBCAYVHKRHETA-UHFFFAOYSA-N

2.1.4 SMILES

CCOCCCNC(=O)C1CC2=CC=CC=C2CN1S(=O)(=O)C3=CC=C(C=C3)OC

2.2 Molecular Formula

C22H28N2O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
432.5 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
6
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
432.17189317 g/mol
Property Name
Monoisotopic Mass
Property Value
432.17189317 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.3 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
642
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