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CID 44751163

PubChem CID
44751163
Structure
CID 44751163_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 44751163.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C31H42N4O3/c1-30(12-5-2-6-13-30)29(38)35-21-26(31(22-35)14-16-32-17-15-31)28(37)34-19-18-33-27(36)20-24-10-7-9-23-8-3-4-11-25(23)24/h3-4,7-11,26,32H,2,5-6,12-22H2,1H3,(H,33,36)(H,34,37)

2.1.3 InChIKey

GJPNSXYOTAHBMC-UHFFFAOYSA-N

2.1.4 SMILES

CC1(CCCCC1)C(=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
7
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
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