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CID 6098854

PubChem CID
6098854
Structure
CID 6098854_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
394.5 g/mol
Dates
  • Create:
    2005-09-16

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6098854.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-(4-hexoxyphenyl)-6,6-dimethyl-1,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2.1.2 InChI

InChI=1S/C23H30N4O2/c1-4-5-6-7-12-29-17-10-8-16(9-11-17)21-20-18(13-23(2,3)14-19(20)28)26-22-24-15-25-27(21)22/h8-11,15,21H,4-7,12-14H2,1-3H3,(H,24,25,26)

2.1.3 InChIKey

BJMCTEWOENZVFI-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCCOC1=CC=C(C=C1)C2C3=C(CC(CC3=O)(C)C)N=C4N2NC=N4

2.2 Molecular Formula

C23H30N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
394.5 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
394.23687621 g/mol
Property Name
Monoisotopic Mass
Property Value
394.23687621 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.3 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
716
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