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CID 44745015

PubChem CID
44745015
Structure
CID 44745015_small.png
Molecular Formula
Status
Non-live
Molecular Weight
420.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44745015.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(2,5-dimethylphenyl)ethyl]-2-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C25H32N4O2/c1-18-3-4-19(2)21(15-18)7-12-28-23(30)22-16-29(17-25(22)8-13-27-14-9-25)24(31)20-5-10-26-11-6-20/h3-6,10-11,15,22,27H,7-9,12-14,16-17H2,1-2H3,(H,28,30)

2.1.3 InChIKey

XHBOPDDVUAAYKT-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)C)CCNC(=O)C2CN(CC23CCNCC3)C(=O)C4=CC=NC=C4

2.2 Molecular Formula

C25H32N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
420.5 g/mol
Property Name
XLogP3-AA
Property Value
2.2
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
5
Property Name
Exact Mass
Property Value
420.25252628 g/mol
Property Name
Monoisotopic Mass
Property Value
420.25252628 g/mol
Property Name
Topological Polar Surface Area
Property Value
74.3 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
627
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