US9636336, Example 4
PubChem CID
124107929
Structure
Molecular Formula
Synonyms
- SCHEMBL18281500
- US9636336, Example 4
- US9636336, Example 55
- US9636336, Example 56
- BDBM325614
Molecular Weight
768.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2017-02-18
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C39H43Cl2N3O7S/c1-43-16-14-26(15-17-43)24-50-39(46)37(27-6-4-3-5-7-27)42-20-29-11-13-36(52-29)38(45)51-34(19-30-31(40)21-44(47)22-32(30)41)28-10-12-33(48-2)35(18-28)49-23-25-8-9-25/h3-7,10-13,18,21-22,25-26,34,37,42H,8-9,14-17,19-20,23-24H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
TYHYNHWDTFFFQG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CN1CCC(CC1)COC(=O)C(C2=CC=CC=C2)NCC3=CC=C(S3)C(=O)OC(CC4=C(C=[N+](C=C4Cl)[O-])Cl)C5=CC(=C(C=C5)OC)OCC6CC6
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C39H43Cl2N3O7S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
768.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
767.2198773 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
767.2198773 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
140Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
52
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1120
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 2021.05.07)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=TYHYNHWDTFFFQG-UHFFFAOYSA-N
CONTENTS