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CID 44734683

PubChem CID
44734683
Structure
CID 44734683_small.png
Molecular Formula
Status
Non-live
Molecular Weight
441.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44734683.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-cyclopentylpropanoyl)-N-[2-(2-methoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C26H39N3O3/c1-32-23-9-5-4-8-21(23)12-15-28-25(31)22-18-29(19-26(22)13-16-27-17-14-26)24(30)11-10-20-6-2-3-7-20/h4-5,8-9,20,22,27H,2-3,6-7,10-19H2,1H3,(H,28,31)

2.1.3 InChIKey

QQHLZUMNSYFUPB-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=CC=C1CCNC(=O)C2CN(CC23CCNCC3)C(=O)CCC4CCCC4

2.2 Molecular Formula

C26H39N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
441.6 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
8
Property Name
Exact Mass
Property Value
441.29914211 g/mol
Property Name
Monoisotopic Mass
Property Value
441.29914211 g/mol
Property Name
Topological Polar Surface Area
Property Value
70.7 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
628
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