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CID 44734703

PubChem CID
44734703
Structure
CID 44734703_small.png
Molecular Formula
Status
Non-live
Molecular Weight
470.0 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44734703.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-(4-chlorophenyl)acetyl]-N-[2-(2-methoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C26H32ClN3O3/c1-33-23-5-3-2-4-20(23)10-13-29-25(32)22-17-30(18-26(22)11-14-28-15-12-26)24(31)16-19-6-8-21(27)9-7-19/h2-9,22,28H,10-18H2,1H3,(H,29,32)

2.1.3 InChIKey

JYHUWOBDHSWXAF-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=CC=C1CCNC(=O)C2CN(CC23CCNCC3)C(=O)CC4=CC=C(C=C4)Cl

2.2 Molecular Formula

C26H32ClN3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
470.0 g/mol
Property Name
XLogP3-AA
Property Value
3.1
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
7
Property Name
Exact Mass
Property Value
469.2132196 g/mol
Property Name
Monoisotopic Mass
Property Value
469.2132196 g/mol
Property Name
Topological Polar Surface Area
Property Value
70.7 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
661
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