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CID 44771245

PubChem CID
44771245
Structure
CID 44771245_small.png
Molecular Formula
Status
Non-live
Molecular Weight
454.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44771245.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C30H34N2O2/c1-22-3-5-23(6-4-22)14-18-31-29(33)25-9-7-24(8-10-25)26-11-12-28-27(21-26)13-15-30(34-28)16-19-32(2)20-17-30/h3-12,21H,13-20H2,1-2H3,(H,31,33)

2.1.3 InChIKey

FQNGQECDUTZCJN-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C30H34N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
454.6 g/mol
Property Name
XLogP3-AA
Property Value
5.9
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
5
Property Name
Exact Mass
Property Value
454.262028332 g/mol
Property Name
Monoisotopic Mass
Property Value
454.262028332 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.6 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
657
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