An official website of the United States government

CID 44751226

PubChem CID
44751226
Structure
CID 44751226_small.png
Molecular Formula
Status
Non-live
Molecular Weight
526.7 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44751226.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-(4-methylphenyl)acetyl]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C32H38N4O3/c1-23-9-11-24(12-10-23)19-30(38)36-21-28(32(22-36)13-15-33-16-14-32)31(39)35-18-17-34-29(37)20-26-7-4-6-25-5-2-3-8-27(25)26/h2-12,28,33H,13-22H2,1H3,(H,34,37)(H,35,39)

2.1.3 InChIKey

XYNATKHDGZOZEL-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)CC(=O)N2CC(C3(C2)CCNCC3)C(=O)NCCNC(=O)CC4=CC=CC5=CC=CC=C54

2.2 Molecular Formula

C32H38N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
526.7 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
526.29439109 g/mol
Property Name
Monoisotopic Mass
Property Value
526.29439109 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.5 A^2
Property Name
Heavy Atom Count
Property Value
39
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
848
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