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CID 44735597

PubChem CID
44735597
Structure
CID 44735597_small.png
Molecular Formula
Status
Non-live
Molecular Weight
530.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44735597.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2,3-dimethoxyphenyl)methyl]-2-(6-phenoxypyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C30H34N4O5/c1-37-25-10-6-7-21(27(25)38-2)17-33-28(35)24-19-34(20-30(24)13-15-31-16-14-30)29(36)22-11-12-26(32-18-22)39-23-8-4-3-5-9-23/h3-12,18,24,31H,13-17,19-20H2,1-2H3,(H,33,35)

2.1.3 InChIKey

VUYBBKGWYFZVBG-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=CC(=C1OC)CNC(=O)C2CN(CC23CCNCC3)C(=O)C4=CN=C(C=C4)OC5=CC=CC=C5

2.2 Molecular Formula

C30H34N4O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
530.6 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
530.25292020 g/mol
Property Name
Monoisotopic Mass
Property Value
530.25292020 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
39
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
815
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