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CID 44899261

PubChem CID
44899261
Structure
CID 44899261_small.png
Molecular Formula
Status
Non-live
Molecular Weight
486.6 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44899261.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-oxo-N-(pyridin-3-ylmethyl)-2-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]acetamide

2.1.2 InChI

InChI=1S/C24H30N4O5S/c1-17-13-18(2)21(19(3)14-17)34(31,32)28-11-12-33-24(28)6-9-27(10-7-24)23(30)22(29)26-16-20-5-4-8-25-15-20/h4-5,8,13-15H,6-7,9-12,16H2,1-3H3,(H,26,29)

2.1.3 InChIKey

NYRHRQLGGUTTNK-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCOC23CCN(CC3)C(=O)C(=O)NCC4=CN=CC=C4)C

2.2 Molecular Formula

C24H30N4O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
486.6 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
486.19369124 g/mol
Property Name
Monoisotopic Mass
Property Value
486.19369124 g/mol
Property Name
Topological Polar Surface Area
Property Value
117 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
840
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
0
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