An official website of the United States government

CID 38408949

PubChem CID
38408949
Structure
CID 38408949_small.png
Molecular Formula
Status
Non-live
Molecular Weight
393.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 38408949.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(phenoxymethyl)furan-2-yl]methanone

2.1.2 InChI

InChI=1S/C23H23NO5/c1-26-21-12-16-10-11-24(14-17(16)13-22(21)27-2)23(25)20-9-8-19(29-20)15-28-18-6-4-3-5-7-18/h3-9,12-13H,10-11,14-15H2,1-2H3

2.1.3 InChIKey

ALBVOQUPMSISEQ-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=C2CN(CCC2=C1)C(=O)C3=CC=C(O3)COC4=CC=CC=C4)OC

2.2 Molecular Formula

C23H23NO5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
393.4 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
393.15762283 g/mol
Property Name
Monoisotopic Mass
Property Value
393.15762283 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.1 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
537
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