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CID 44753524

PubChem CID
44753524
Structure
CID 44753524_small.png
Molecular Formula
Status
Non-live
Molecular Weight
449.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44753524.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-N-benzyl-2-N-cyclopentyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2.1.2 InChI

InChI=1S/C26H31N3O4/c1-3-15-29-21(23(31)28-18-11-7-8-12-18)26-14-13-25(2,33-26)19(20(26)24(29)32)22(30)27-16-17-9-5-4-6-10-17/h3-6,9-10,13-14,18-21H,1,7-8,11-12,15-16H2,2H3,(H,27,30)(H,28,31)

2.1.3 InChIKey

IBBUJEYRCDWUAU-UHFFFAOYSA-N

2.1.4 SMILES

CC12C=CC3(O1)C(C2C(=O)NCC4=CC=CC=C4)C(=O)N(C3C(=O)NC5CCCC5)CC=C

2.2 Molecular Formula

C26H31N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
449.5 g/mol
Property Name
XLogP3-AA
Property Value
1.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
449.23145648 g/mol
Property Name
Monoisotopic Mass
Property Value
449.23145648 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.7 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
860
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
5
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