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CID 44746371

PubChem CID
44746371
Structure
CID 44746371_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 44746371.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2,4-dimethylbenzoyl)-N-(1-pyridin-4-ylethyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C25H32N4O2/c1-17-4-5-21(18(2)14-17)24(31)29-15-22(25(16-29)8-12-27-13-9-25)23(30)28-19(3)20-6-10-26-11-7-20/h4-7,10-11,14,19,22,27H,8-9,12-13,15-16H2,1-3H3,(H,28,30)

2.1.3 InChIKey

TWHOTKWQMIJZJT-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)C(=O)N2CC(C3(C2)CCNCC3)C(=O)NC(C)C4=CC=NC=C4)C

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
4
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
641
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
2
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