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CID 49750904

PubChem CID
49750904
Structure
CID 49750904_small.png
Molecular Formula
Status
Non-live
Molecular Weight
503.6 g/mol
Dates
  • Create:
    2010-11-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 49750904.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

2.1.2 InChI

InChI=1S/C28H33N5O4/c1-31-8-6-19-14-18(2-4-23(19)31)24(32-10-12-37-13-11-32)17-29-27(35)28(36)30-22-15-20-3-5-25(34)33-9-7-21(16-22)26(20)33/h2,4,14-16,24H,3,5-13,17H2,1H3,(H,29,35)(H,30,36)

2.1.3 InChIKey

VROOLZHNRQKYBH-UHFFFAOYSA-N

2.1.4 SMILES

CN1CCC2=C1C=CC(=C2)C(CNC(=O)C(=O)NC3=CC4=C5C(=C3)CCN5C(=O)CC4)N6CCOCC6

2.2 Molecular Formula

C28H33N5O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
503.6 g/mol
Property Name
XLogP3-AA
Property Value
1.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
503.25325455 g/mol
Property Name
Monoisotopic Mass
Property Value
503.25325455 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.2 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
879
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
1
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