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CID 44770855

PubChem CID
44770855
Structure
CID 44770855_small.png
Molecular Formula
Status
Non-live
Molecular Weight
442.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770855.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-methyl-7-phenylmethoxy-1'-(pyridine-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

2.1.2 InChI

InChI=1S/C27H26N2O4/c1-19-24(32-18-20-6-3-2-4-7-20)10-9-22-23(30)16-27(33-25(19)22)11-14-29(15-12-27)26(31)21-8-5-13-28-17-21/h2-10,13,17H,11-12,14-16,18H2,1H3

2.1.3 InChIKey

RHBUZHAAOVHWJV-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=CC2=C1OC3(CCN(CC3)C(=O)C4=CN=CC=C4)CC2=O)OCC5=CC=CC=C5

2.2 Molecular Formula

C27H26N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
442.5 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
442.18925731 g/mol
Property Name
Monoisotopic Mass
Property Value
442.18925731 g/mol
Property Name
Topological Polar Surface Area
Property Value
68.7 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
698
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