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CID 44770664

PubChem CID
44770664
Structure
CID 44770664_small.png
Molecular Formula
Status
Non-live
Molecular Weight
377.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770664.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6,7-dimethyl-1'-[(4-propan-2-ylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one

2.1.2 InChI

InChI=1S/C25H31NO2/c1-17(2)21-7-5-20(6-8-21)16-26-11-9-25(10-12-26)15-23(27)22-13-18(3)19(4)14-24(22)28-25/h5-8,13-14,17H,9-12,15-16H2,1-4H3

2.1.3 InChIKey

ULXYCECCKSLURJ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC2=C(C=C1C)OC3(CCN(CC3)CC4=CC=C(C=C4)C(C)C)CC2=O

2.2 Molecular Formula

C25H31NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
377.5 g/mol
Property Name
XLogP3-AA
Property Value
5.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
377.235479232 g/mol
Property Name
Monoisotopic Mass
Property Value
377.235479232 g/mol
Property Name
Topological Polar Surface Area
Property Value
29.5 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
543
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