An official website of the United States government

CID 46110728

PubChem CID
46110728
Structure
CID 46110728_small.png
Molecular Formula
Status
Non-live
Molecular Weight
480.6 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46110728.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-benzoyl-8-(furan-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

2.1.2 InChI

InChI=1S/C26H32N4O5/c1-27(2)20-10-13-29(17-20)24(32)21-18-35-26(30(21)23(31)19-7-4-3-5-8-19)11-14-28(15-12-26)25(33)22-9-6-16-34-22/h3-9,16,20-21H,10-15,17-18H2,1-2H3

2.1.3 InChIKey

XUQUSAGLXHKDCA-UHFFFAOYSA-N

2.1.4 SMILES

CN(C)C1CCN(C1)C(=O)C2COC3(N2C(=O)C4=CC=CC=C4)CCN(CC3)C(=O)C5=CC=CO5

2.2 Molecular Formula

C26H32N4O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
480.6 g/mol
Property Name
XLogP3-AA
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
480.23727013 g/mol
Property Name
Monoisotopic Mass
Property Value
480.23727013 g/mol
Property Name
Topological Polar Surface Area
Property Value
86.5 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
806
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