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CID 44746314

PubChem CID
44746314
Structure
CID 44746314_small.png
Molecular Formula
Status
Non-live
Molecular Weight
471.4 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44746314.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-bromobenzoyl)-N-(1-pyridin-4-ylethyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C23H27BrN4O2/c1-16(17-6-10-25-11-7-17)27-21(29)20-14-28(15-23(20)8-12-26-13-9-23)22(30)18-2-4-19(24)5-3-18/h2-7,10-11,16,20,26H,8-9,12-15H2,1H3,(H,27,29)

2.1.3 InChIKey

NZOOUFWJPZDRCY-UHFFFAOYSA-N

2.1.4 SMILES

CC(C1=CC=NC=C1)NC(=O)C2CN(CC23CCNCC3)C(=O)C4=CC=C(C=C4)Br

2.2 Molecular Formula

C23H27BrN4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
471.4 g/mol
Property Name
XLogP3-AA
Property Value
2.1
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
4
Property Name
Exact Mass
Property Value
470.13174 g/mol
Property Name
Monoisotopic Mass
Property Value
470.13174 g/mol
Property Name
Topological Polar Surface Area
Property Value
74.3 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
610
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