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CID 46058708

PubChem CID
46058708
Structure
CID 46058708_small.png
Molecular Formula
Status
Non-live
Molecular Weight
495.6 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46058708.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide

2.1.2 InChI

InChI=1S/C30H29N3O4/c1-2-28(34)33-16-14-22-10-11-24(17-26(22)29(33)23-8-4-3-5-9-23)36-20-25-12-13-27(37-25)30(35)32-19-21-7-6-15-31-18-21/h3-13,15,17-18,29H,2,14,16,19-20H2,1H3,(H,32,35)

2.1.3 InChIKey

OFVOTQVRQWSYRB-UHFFFAOYSA-N

2.1.4 SMILES

CCC(=O)N1CCC2=C(C1C3=CC=CC=C3)C=C(C=C2)OCC4=CC=C(O4)C(=O)NCC5=CN=CC=C5

2.2 Molecular Formula

C30H29N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
495.6 g/mol
Property Name
XLogP3-AA
Property Value
4
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
8
Property Name
Exact Mass
Property Value
495.21580641 g/mol
Property Name
Monoisotopic Mass
Property Value
495.21580641 g/mol
Property Name
Topological Polar Surface Area
Property Value
84.7 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
757
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