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CID 44771016

PubChem CID
44771016
Structure
CID 44771016_small.png
Molecular Formula
Status
Non-live
Molecular Weight
440.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44771016.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3-methylphenyl)methyl]-3-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)benzamide

2.1.2 InChI

InChI=1S/C29H32N2O2/c1-21-5-3-6-22(17-21)20-30-28(32)26-8-4-7-23(19-26)24-9-10-27-25(18-24)11-12-29(33-27)13-15-31(2)16-14-29/h3-10,17-19H,11-16,20H2,1-2H3,(H,30,32)

2.1.3 InChIKey

XEUHHRPBUUDPPO-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=CC=C1)CNC(=O)C2=CC=CC(=C2)C3=CC4=C(C=C3)OC5(CC4)CCN(CC5)C

2.2 Molecular Formula

C29H32N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
440.6 g/mol
Property Name
XLogP3-AA
Property Value
5.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
440.246378268 g/mol
Property Name
Monoisotopic Mass
Property Value
440.246378268 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.6 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
658
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