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CID 49752800

PubChem CID
49752800
Structure
CID 49752800_small.png
Molecular Formula
Status
Non-live
Molecular Weight
451.5 g/mol
Dates
  • Create:
    2010-11-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 49752800.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(1-methylpyrrol-2-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/C24H29N5O4/c1-27-7-2-3-19(27)20(28-9-11-33-12-10-28)15-25-23(31)24(32)26-18-13-16-4-5-21(30)29-8-6-17(14-18)22(16)29/h2-3,7,13-14,20H,4-6,8-12,15H2,1H3,(H,25,31)(H,26,32)

2.1.3 InChIKey

HAQYAYORJLXOCK-UHFFFAOYSA-N

2.1.4 SMILES

CN1C=CC=C1C(CNC(=O)C(=O)NC2=CC3=C4C(=C2)CCN4C(=O)CC3)N5CCOCC5

2.2 Molecular Formula

C24H29N5O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
451.5 g/mol
Property Name
XLogP3-AA
Property Value
0.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
451.22195442 g/mol
Property Name
Monoisotopic Mass
Property Value
451.22195442 g/mol
Property Name
Topological Polar Surface Area
Property Value
95.9 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
757
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