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CID 44752885

PubChem CID
44752885
Structure
CID 44752885_small.png
Molecular Formula
Status
Non-live
Molecular Weight
428.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44752885.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3,4-dimethylbenzoyl)-N-[(4-methylmorpholin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C24H36N4O3/c1-17-4-5-19(12-18(17)2)23(30)28-15-21(24(16-28)6-8-25-9-7-24)22(29)26-13-20-14-27(3)10-11-31-20/h4-5,12,20-21,25H,6-11,13-16H2,1-3H3,(H,26,29)

2.1.3 InChIKey

FKCRARKQRGXZQY-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)C(=O)N2CC(C3(C2)CCNCC3)C(=O)NCC4CN(CCO4)C)C

2.2 Molecular Formula

C24H36N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
428.6 g/mol
Property Name
XLogP3-AA
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
428.27874102 g/mol
Property Name
Monoisotopic Mass
Property Value
428.27874102 g/mol
Property Name
Topological Polar Surface Area
Property Value
73.9 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
651
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