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CID 44751139

PubChem CID
44751139
Structure
CID 44751139_small.png
Molecular Formula
Status
Non-live
Molecular Weight
518.7 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44751139.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-cyclopentylpropanoyl)-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C31H42N4O3/c36-28(20-25-10-5-9-24-8-3-4-11-26(24)25)33-18-19-34-30(38)27-21-35(22-31(27)14-16-32-17-15-31)29(37)13-12-23-6-1-2-7-23/h3-5,8-11,23,27,32H,1-2,6-7,12-22H2,(H,33,36)(H,34,38)

2.1.3 InChIKey

WCSDDLGVGQZKIQ-UHFFFAOYSA-N

2.1.4 SMILES

C1CCC(C1)CCC(=O)N2CC(C3(C2)CCNCC3)C(=O)NCCNC(=O)CC4=CC=CC5=CC=CC=C54

2.2 Molecular Formula

C31H42N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
518.7 g/mol
Property Name
XLogP3-AA
Property Value
3.6
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
9
Property Name
Exact Mass
Property Value
518.32569121 g/mol
Property Name
Monoisotopic Mass
Property Value
518.32569121 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.5 A^2
Property Name
Heavy Atom Count
Property Value
38
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
820
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