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CID 44770058

PubChem CID
44770058
Structure
CID 44770058_small.png
Molecular Formula
Status
Non-live
Molecular Weight
426.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770058.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C28H30N2O2/c1-30-16-14-28(15-17-30)13-12-24-18-23(10-11-26(24)32-28)22-8-5-9-25(19-22)27(31)29-20-21-6-3-2-4-7-21/h2-11,18-19H,12-17,20H2,1H3,(H,29,31)

2.1.3 InChIKey

QLYQMMHLACZUMI-UHFFFAOYSA-N

2.1.4 SMILES

CN1CCC2(CCC3=C(O2)C=CC(=C3)C4=CC(=CC=C4)C(=O)NCC5=CC=CC=C5)CC1

2.2 Molecular Formula

C28H30N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
426.5 g/mol
Property Name
XLogP3-AA
Property Value
5.1
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
426.230728204 g/mol
Property Name
Monoisotopic Mass
Property Value
426.230728204 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.6 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
623
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