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CID 39886265

PubChem CID
39886265
Structure
CID 39886265_small.png
Molecular Formula
Status
Non-live
Molecular Weight
460.6 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39886265.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C24H32N2O5S/c1-3-4-15-31-16-7-14-25-24(27)23-17-19-8-5-6-9-20(19)18-26(23)32(28,29)22-12-10-21(30-2)11-13-22/h5-6,8-13,23H,3-4,7,14-18H2,1-2H3,(H,25,27)/t23-/m1/s1

2.1.3 InChIKey

JPSGFHSYMSMRKG-HSZRJFAPSA-N

2.1.4 SMILES

CCCCOCCCNC(=O)[C@H]1CC2=CC=CC=C2CN1S(=O)(=O)C3=CC=C(C=C3)OC

2.2 Molecular Formula

C24H32N2O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
460.6 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
11
Property Name
Exact Mass
Property Value
460.20319330 g/mol
Property Name
Monoisotopic Mass
Property Value
460.20319330 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.3 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
672
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