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CID 44771092

PubChem CID
44771092
Structure
CID 44771092_small.png
Molecular Formula
Status
Non-live
Molecular Weight
483.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44771092.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-oxo-1'-propan-2-ylspiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(2-pyridin-3-ylethyl)benzamide

2.1.2 InChI

InChI=1S/C30H33N3O3/c1-21(2)33-16-12-30(13-17-33)19-27(34)26-18-25(9-10-28(26)36-30)23-5-7-24(8-6-23)29(35)32-15-11-22-4-3-14-31-20-22/h3-10,14,18,20-21H,11-13,15-17,19H2,1-2H3,(H,32,35)

2.1.3 InChIKey

NGGWYDYCFOKEIZ-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)N1CCC2(CC1)CC(=O)C3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C(=O)NCCC5=CN=CC=C5

2.2 Molecular Formula

C30H33N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
483.6 g/mol
Property Name
XLogP3-AA
Property Value
4.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
483.25219192 g/mol
Property Name
Monoisotopic Mass
Property Value
483.25219192 g/mol
Property Name
Topological Polar Surface Area
Property Value
71.5 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
755
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