An official website of the United States government

CID 44770071

PubChem CID
44770071
Structure
CID 44770071_small.png
Molecular Formula
Status
Non-live
Molecular Weight
406.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770071.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)phenyl]-morpholin-4-ylmethanone

2.1.2 InChI

InChI=1S/C25H30N2O3/c1-26-12-10-25(11-13-26)9-8-22-18-21(6-7-23(22)30-25)19-2-4-20(5-3-19)24(28)27-14-16-29-17-15-27/h2-7,18H,8-17H2,1H3

2.1.3 InChIKey

OADDGUBOMFWHLL-UHFFFAOYSA-N

2.1.4 SMILES

CN1CCC2(CCC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C(=O)N5CCOCC5)CC1

2.2 Molecular Formula

C25H30N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
406.5 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
406.22564282 g/mol
Property Name
Monoisotopic Mass
Property Value
406.22564282 g/mol
Property Name
Topological Polar Surface Area
Property Value
42 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
589
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