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CID 44751162

PubChem CID
44751162
Structure
CID 44751162_small.png
Molecular Formula
Status
Non-live
Molecular Weight
492.7 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44751162.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C29H40N4O3/c1-3-21(4-2)28(36)33-19-25(29(20-33)12-14-30-15-13-29)27(35)32-17-16-31-26(34)18-23-10-7-9-22-8-5-6-11-24(22)23/h5-11,21,25,30H,3-4,12-20H2,1-2H3,(H,31,34)(H,32,35)

2.1.3 InChIKey

HQMMCJRUSVIJOR-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C29H40N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
492.7 g/mol
Property Name
XLogP3-AA
Property Value
2.9
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
492.31004115 g/mol
Property Name
Monoisotopic Mass
Property Value
492.31004115 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.5 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
762
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