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CID 44735461

PubChem CID
44735461
Structure
CID 44735461_small.png
Molecular Formula
Status
Non-live
Molecular Weight
401.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44735461.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3,4-dimethylbenzoyl)-N-(1-methoxybutan-2-yl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C23H35N3O3/c1-5-19(14-29-4)25-21(27)20-13-26(15-23(20)8-10-24-11-9-23)22(28)18-7-6-16(2)17(3)12-18/h6-7,12,19-20,24H,5,8-11,13-15H2,1-4H3,(H,25,27)

2.1.3 InChIKey

QIQKRASQGNFZMD-UHFFFAOYSA-N

2.1.4 SMILES

CCC(COC)NC(=O)C1CN(CC12CCNCC2)C(=O)C3=CC(=C(C=C3)C)C

2.2 Molecular Formula

C23H35N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
401.5 g/mol
Property Name
XLogP3-AA
Property Value
2.2
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
6
Property Name
Exact Mass
Property Value
401.26784199 g/mol
Property Name
Monoisotopic Mass
Property Value
401.26784199 g/mol
Property Name
Topological Polar Surface Area
Property Value
70.7 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
576
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