An official website of the United States government

CID 44770332

PubChem CID
44770332
Structure
CID 44770332_small.png
Molecular Formula
Status
Non-live
Molecular Weight
386.8 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770332.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1'-(6-chloropyridine-3-carbonyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one

2.1.2 InChI

InChI=1S/C20H19ClN2O4/c1-26-14-3-4-15-16(24)11-20(27-17(15)10-14)6-8-23(9-7-20)19(25)13-2-5-18(21)22-12-13/h2-5,10,12H,6-9,11H2,1H3

2.1.3 InChIKey

ILSOMSBCFYUNDY-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC2=C(C=C1)C(=O)CC3(O2)CCN(CC3)C(=O)C4=CN=C(C=C4)Cl

2.2 Molecular Formula

C20H19ClN2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
386.8 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
386.1033348 g/mol
Property Name
Monoisotopic Mass
Property Value
386.1033348 g/mol
Property Name
Topological Polar Surface Area
Property Value
68.7 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
578
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