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CID 44748292

PubChem CID
44748292
Structure
CID 44748292_small.png
Molecular Formula
Status
Non-live
Molecular Weight
509.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44748292.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(4-cyanophenyl)methyl]-2-[2-(4-methylphenoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C30H31N5O3/c1-21-4-10-24(11-5-21)38-28-25(3-2-14-33-28)29(37)35-19-26(30(20-35)12-15-32-16-13-30)27(36)34-18-23-8-6-22(17-31)7-9-23/h2-11,14,26,32H,12-13,15-16,18-20H2,1H3,(H,34,36)

2.1.3 InChIKey

FFEOVEQJBGMGBT-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)OC2=C(C=CC=N2)C(=O)N3CC(C4(C3)CCNCC4)C(=O)NCC5=CC=C(C=C5)C#N

2.2 Molecular Formula

C30H31N5O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
509.6 g/mol
Property Name
XLogP3-AA
Property Value
3
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
6
Property Name
Exact Mass
Property Value
509.24268987 g/mol
Property Name
Monoisotopic Mass
Property Value
509.24268987 g/mol
Property Name
Topological Polar Surface Area
Property Value
107 A^2
Property Name
Heavy Atom Count
Property Value
38
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
864
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