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CID 42402985

PubChem CID
42402985
Structure
CID 42402985_small.png
Molecular Formula
Status
Non-live
Molecular Weight
417.0 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42402985.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3-chlorophenyl)methyl]-3-[1-[(2S)-spiro[2.5]octane-2-carbonyl]piperidin-4-yl]propanamide

2.1.2 InChI

InChI=1S/C24H33ClN2O2/c25-20-6-4-5-19(15-20)17-26-22(28)8-7-18-9-13-27(14-10-18)23(29)21-16-24(21)11-2-1-3-12-24/h4-6,15,18,21H,1-3,7-14,16-17H2,(H,26,28)/t21-/m1/s1

2.1.3 InChIKey

JSXXSIYGRSHJFX-OAQYLSRUSA-N

2.1.4 SMILES

C1CCC2(CC1)C[C@@H]2C(=O)N3CCC(CC3)CCC(=O)NCC4=CC(=CC=C4)Cl

2.2 Molecular Formula

C24H33ClN2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
417.0 g/mol
Property Name
XLogP3-AA
Property Value
4.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
416.2230560 g/mol
Property Name
Monoisotopic Mass
Property Value
416.2230560 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
581
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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