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CID 44769916

PubChem CID
44769916
Structure
CID 44769916_small.png
Molecular Formula
Status
Non-live
Molecular Weight
497.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44769916.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[4-(4-oxo-1'-propan-2-ylspiro[3H-chromene-2,4'-piperidine]-6-yl)benzoyl]amino]benzamide

2.1.2 InChI

InChI=1S/C30H31N3O4/c1-19(2)33-14-12-30(13-15-33)18-26(34)25-17-22(10-11-27(25)37-30)20-6-8-21(9-7-20)29(36)32-24-5-3-4-23(16-24)28(31)35/h3-11,16-17,19H,12-15,18H2,1-2H3,(H2,31,35)(H,32,36)

2.1.3 InChIKey

CAJXEKFAIWNIKQ-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)N1CCC2(CC1)CC(=O)C3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C(=O)NC5=CC=CC(=C5)C(=O)N

2.2 Molecular Formula

C30H31N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
497.6 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
497.23145648 g/mol
Property Name
Monoisotopic Mass
Property Value
497.23145648 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
844
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
0
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