An official website of the United States government

CID 44734707

PubChem CID
44734707
Structure
CID 44734707_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 44734707.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(2-methoxyphenyl)ethyl]-2-(1-methylcyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

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

2.1.3 InChIKey

ZYJRGSNQCDSXTA-UHFFFAOYSA-N

2.1.4 SMILES

CC1(CCCCC1)C(=O)N2CC(C3(C2)CCNCC3)C(=O)NCCC4=CC=CC=C4OC

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
3.3
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
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
655
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