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CID 45071075

PubChem CID
45071075
Structure
CID 45071075_small.png
Molecular Formula
Status
Non-live
Molecular Weight
452.6 g/mol
Dates
  • Create:
    2010-03-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45071075.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8-benzyl-1,6-dimethyl-3,8-diazabicyclo[4.3.1]decan-3-yl)-(3,4,5-trimethoxyphenyl)methanone

2.1.2 InChI

InChI=1S/C27H36N2O4/c1-26-11-12-29(25(30)21-13-22(31-3)24(33-5)23(14-21)32-4)19-27(2,16-26)18-28(17-26)15-20-9-7-6-8-10-20/h6-10,13-14H,11-12,15-19H2,1-5H3

2.1.3 InChIKey

NFOZFCYQUYGPQU-UHFFFAOYSA-N

2.1.4 SMILES

CC12CCN(CC(C1)(CN(C2)CC3=CC=CC=C3)C)C(=O)C4=CC(=C(C(=C4)OC)OC)OC

2.2 Molecular Formula

C27H36N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
452.6 g/mol
Property Name
XLogP3-AA
Property Value
4.4
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
452.26750763 g/mol
Property Name
Monoisotopic Mass
Property Value
452.26750763 g/mol
Property Name
Topological Polar Surface Area
Property Value
51.2 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
655
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
2
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