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CID 44746175

PubChem CID
44746175
Structure
CID 44746175_small.png
Molecular Formula
Status
Non-live
Molecular Weight
432.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44746175.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3,4-dimethoxybenzoyl)-N-[2-(dimethylamino)-2-oxoethyl]-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C22H32N4O5/c1-25(2)19(27)12-24-20(28)16-13-26(14-22(16)7-9-23-10-8-22)21(29)15-5-6-17(30-3)18(11-15)31-4/h5-6,11,16,23H,7-10,12-14H2,1-4H3,(H,24,28)

2.1.3 InChIKey

COPUZINRERJYCX-UHFFFAOYSA-N

2.1.4 SMILES

CN(C)C(=O)CNC(=O)C1CN(CC12CCNCC2)C(=O)C3=CC(=C(C=C3)OC)OC

2.2 Molecular Formula

C22H32N4O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
432.5 g/mol
Property Name
XLogP3-AA
Property Value
0.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
432.23727013 g/mol
Property Name
Monoisotopic Mass
Property Value
432.23727013 g/mol
Property Name
Topological Polar Surface Area
Property Value
100 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
664
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