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CID 44751537

PubChem CID
44751537
Structure
CID 44751537_small.png
Molecular Formula
Status
Non-live
Molecular Weight
528.1 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44751537.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-chloro-2-fluorobenzoyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C28H35ClFN5O2/c1-33-13-15-34(16-14-33)21-7-5-20(6-8-21)17-32-26(36)23-18-35(19-28(23)9-11-31-12-10-28)27(37)22-3-2-4-24(29)25(22)30/h2-8,23,31H,9-19H2,1H3,(H,32,36)

2.1.3 InChIKey

JJBMTPVKXXLVCE-UHFFFAOYSA-N

2.1.4 SMILES

CN1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3CN(CC34CCNCC4)C(=O)C5=C(C(=CC=C5)Cl)F

2.2 Molecular Formula

C28H35ClFN5O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
528.1 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
527.2463312 g/mol
Property Name
Monoisotopic Mass
Property Value
527.2463312 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.9 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
795
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