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CID 49752845

PubChem CID
49752845
Structure
CID 49752845_small.png
Molecular Formula
Status
Non-live
Molecular Weight
497.6 g/mol
Dates
  • Create:
    2010-11-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 49752845.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-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/C29H31N5O3/c1-32-12-4-7-24(32)25(33-13-10-19-5-2-3-6-22(19)18-33)17-30-28(36)29(37)31-23-15-20-8-9-26(35)34-14-11-21(16-23)27(20)34/h2-7,12,15-16,25H,8-11,13-14,17-18H2,1H3,(H,30,36)(H,31,37)

2.1.3 InChIKey

RVENCWIEISOEBE-UHFFFAOYSA-N

2.1.4 SMILES

CN1C=CC=C1C(CNC(=O)C(=O)NC2=CC3=C4C(=C2)CCN4C(=O)CC3)N5CCC6=CC=CC=C6C5

2.2 Molecular Formula

C29H31N5O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
497.6 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
497.24268987 g/mol
Property Name
Monoisotopic Mass
Property Value
497.24268987 g/mol
Property Name
Topological Polar Surface Area
Property Value
86.7 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
882
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