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CID 44769976

PubChem CID
44769976
Structure
CID 44769976_small.png
Molecular Formula
Status
Non-live
Molecular Weight
464.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44769976.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 2-[[4-(1'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)benzoyl]amino]acetate

2.1.2 InChI

InChI=1S/C27H32N2O5/c1-26(2,3)34-24(31)17-28-25(32)19-7-5-18(6-8-19)20-9-10-23-21(15-20)22(30)16-27(33-23)11-13-29(4)14-12-27/h5-10,15H,11-14,16-17H2,1-4H3,(H,28,32)

2.1.3 InChIKey

OQAUSJOYHAPZOT-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)(C)OC(=O)CNC(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)OC4(CCN(CC4)C)CC3=O

2.2 Molecular Formula

C27H32N2O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
464.6 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
464.23112213 g/mol
Property Name
Monoisotopic Mass
Property Value
464.23112213 g/mol
Property Name
Topological Polar Surface Area
Property Value
84.9 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
759
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