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CYM 5442 hydrochloride

CAT: 0926-IWC98780-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-IWC98780-01Size:50 mg
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CAS Number
1783987-80-3
MDL Number
MFCD18086879
Smiles
CCOC1=C (C=C (C=C1) C2=NC (=NO2) C3=C4CCC (C4=CC=C3) NCCO) OCC.Cl
Molecular Formula
C23H28ClN3O4
Molecular Weight
445.9 g/mol
Controlled
No

Chemical Information

CYM 5442 hydrochloride
CAS Number1783987-80-3
PubChem CID90488865
IUPAC Name2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;hydrochloride
Molecular FormulaC23H28ClN3O4
Molecular Weight445.9
Topological Polar Surface Area89.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity525
SMILES
CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC.Cl
InChI
InChI=1S/C23H27N3O4.ClH/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27;/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3;1H
InChIKey
KMZLVDAVGXYZDA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CYM 5442 hydrochloride
CAS: 1783987-80-3
CID: 90488865
Formula: C23H28ClN3O4
MW: 445.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass445.1768341
Monoisotopic Mass445.1768341
Topological Polar Surface Area89.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity525
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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