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CID 44746343

PubChem CID
44746343
Structure
CID 44746343_small.png
Molecular Formula
Status
Non-live
Molecular Weight
434.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44746343.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-phenylbutanoyl)-N-(1-pyridin-4-ylethyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C26H34N4O2/c1-3-22(21-7-5-4-6-8-21)25(32)30-17-23(26(18-30)11-15-28-16-12-26)24(31)29-19(2)20-9-13-27-14-10-20/h4-10,13-14,19,22-23,28H,3,11-12,15-18H2,1-2H3,(H,29,31)

2.1.3 InChIKey

LVWNQRBKWRRSSB-UHFFFAOYSA-N

2.1.4 SMILES

CCC(C1=CC=CC=C1)C(=O)N2CC(C3(C2)CCNCC3)C(=O)NC(C)C4=CC=NC=C4

2.2 Molecular Formula

C26H34N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
434.6 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
434.26817634 g/mol
Property Name
Monoisotopic Mass
Property Value
434.26817634 g/mol
Property Name
Topological Polar Surface Area
Property Value
74.3 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
636
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
3
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