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CID 44749703

PubChem CID
44749703
Structure
CID 44749703_small.png
Molecular Formula
Status
Non-live
Molecular Weight
516.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44749703.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-chlorobenzoyl)-N-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C26H31Cl2N5O2/c27-19-4-1-3-18(15-19)25(35)33-16-21(26(17-33)8-11-29-12-9-26)24(34)31-20-6-13-32(14-7-20)23-22(28)5-2-10-30-23/h1-5,10,15,20-21,29H,6-9,11-14,16-17H2,(H,31,34)

2.1.3 InChIKey

WNGRXYVDYMVFSL-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCC1NC(=O)C2CN(CC23CCNCC3)C(=O)C4=CC(=CC=C4)Cl)C5=C(C=CC=N5)Cl

2.2 Molecular Formula

C26H31Cl2N5O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
516.5 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
515.1854806 g/mol
Property Name
Monoisotopic Mass
Property Value
515.1854806 g/mol
Property Name
Topological Polar Surface Area
Property Value
77.6 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
756
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