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US11420968, Example G12

PubChem CID
155600472
Structure
US11420968, Example G12_small.png
Molecular Formula
Synonyms
  • BDBM567452
  • US11420968, Example G12
Molecular Weight
858.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2021-02-21
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
US11420968, Example G12.png

1.2 3D Status

Conformer generation is disallowed since too many atoms

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C48H51N5O8S/c54-47(51-62(57,58)38-14-16-44(43(26-38)53(55)56)60-28-31-17-20-48(21-18-31)29-59-30-48)41-15-11-34(25-45(41)61-37-24-35-19-22-49-46(35)50-27-37)32-9-12-36(13-10-32)52-23-3-6-42(52)40-5-2-1-4-39(40)33-7-8-33/h1-2,4-5,9,11,14-16,19,22,24-27,31,33,36,42H,3,6-8,10,12-13,17-18,20-21,23,28-30H2,(H,49,50)(H,51,54)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

UEAYNTIJTUJVGN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1CC(N(C1)C2CCC(=CC2)C3=CC(=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)OCC5CCC6(CC5)COC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C9=CC=CC=C9C1CC1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C48H51N5O8S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
858.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
8.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
857.34583478 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
857.34583478 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
177 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
62
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1720
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.01.04)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

6 Biological Test Results

6.1 BioAssay Results

7 Information Sources

CONTENTS