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CID 30751708

PubChem CID
30751708
Structure
CID 30751708_small.png
Molecular Formula
Status
Non-live
Molecular Weight
422.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30751708.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

2.1.2 InChI

InChI=1S/C24H30N4O3/c1-16(2)13-19(28-9-11-30-12-10-28)15-25-23(29)20-14-21(18-7-5-4-6-8-18)26-24-22(20)17(3)27-31-24/h4-8,14,16,19H,9-13,15H2,1-3H3,(H,25,29)/t19-/m0/s1

2.1.3 InChIKey

CWTYTFVHNJBKHQ-IBGZPJMESA-N

2.1.4 SMILES

CC1=NOC2=C1C(=CC(=N2)C3=CC=CC=C3)C(=O)NC[C@H](CC(C)C)N4CCOCC4

2.2 Molecular Formula

C24H30N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
422.5 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
422.23179083 g/mol
Property Name
Monoisotopic Mass
Property Value
422.23179083 g/mol
Property Name
Topological Polar Surface Area
Property Value
80.5 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
577
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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