An official website of the United States government

CID 44770895

PubChem CID
44770895
Structure
CID 44770895_small.png
Molecular Formula
Status
Non-live
Molecular Weight
460.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770895.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1'-propan-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one

2.1.2 InChI

InChI=1S/C29H36N2O3/c1-20(2)30-16-12-29(13-17-30)19-26(32)25-18-24(8-9-27(25)34-29)22-4-6-23(7-5-22)28(33)31-14-10-21(3)11-15-31/h4-9,18,20-21H,10-17,19H2,1-3H3

2.1.3 InChIKey

RCAHFQMLSOAVEZ-UHFFFAOYSA-N

2.1.4 SMILES

CC1CCN(CC1)C(=O)C2=CC=C(C=C2)C3=CC4=C(C=C3)OC5(CCN(CC5)C(C)C)CC4=O

2.2 Molecular Formula

C29H36N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
460.6 g/mol
Property Name
XLogP3-AA
Property Value
5
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
3
Property Name
Exact Mass
Property Value
460.27259301 g/mol
Property Name
Monoisotopic Mass
Property Value
460.27259301 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.9 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
728
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