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CID 44751184

PubChem CID
44751184
Structure
CID 44751184_small.png
Molecular Formula
Status
Non-live
Molecular Weight
506.7 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44751184.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C30H42N4O3/c1-2-3-4-5-13-28(36)34-21-26(30(22-34)14-16-31-17-15-30)29(37)33-19-18-32-27(35)20-24-11-8-10-23-9-6-7-12-25(23)24/h6-12,26,31H,2-5,13-22H2,1H3,(H,32,35)(H,33,37)

2.1.3 InChIKey

VYFVZWRDSSSYNJ-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCCC(=O)N1CC(C2(C1)CCNCC2)C(=O)NCCNC(=O)CC3=CC=CC4=CC=CC=C43

2.2 Molecular Formula

C30H42N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
506.7 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
11
Property Name
Exact Mass
Property Value
506.32569121 g/mol
Property Name
Monoisotopic Mass
Property Value
506.32569121 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.5 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
766
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