CID 44782215
PubChem CID
44782215
Structure
Molecular Formula
Status
Non-live
Molecular Weight
354.4 g/mol
Dates
- Create:2010-03-14
Chemical Structure Depiction
methyl 2-[2-(4-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
InChI=1S/C20H22N2O4/c1-25-16-8-6-15(7-9-16)21-19(23)13-22-11-10-14-4-3-5-17(18(14)12-22)20(24)26-2/h3-9H,10-13H2,1-2H3,(H,21,23)
RTLJAQXMSNTMSB-UHFFFAOYSA-N
COC1=CC=C(C=C1)NC(=O)CN2CCC3=C(C2)C(=CC=C3)C(=O)OC
C20H22N2O4
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
354.4 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
354.15795719 g/mol
Property Name
Monoisotopic Mass
Property Value
354.15795719 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.9 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
490
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
Old substance
CONTENTS