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OTS447

CAT: 0127-BUP09540-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09540-05Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1356943-67-3
Synonyms
OTS-447, OTS 447
Purity
=95%
Smiles
CCN(CC)C1CCC(CC1)Nc1c(cnc2ccc(cc12)-c1ccc(O)c(Cl)c1)C(C)=O

Chemical Information

1-{6-(3-Chloro-4-hydroxyphenyl)-4-[4-(diethylamino)cyclohexylamino]quinolin-3-yl}ethanone
CAS Number1356943-67-3
PubChem CID66715844
IUPAC Name1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone
Molecular FormulaC27H32ClN3O2
Molecular Weight466.0
XLogP6.4
Topological Polar Surface Area65.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity637
SMILES
CCN(CC)C1CCC(CC1)NC2=C3C=C(C=CC3=NC=C2C(=O)C)C4=CC(=C(C=C4)O)Cl
InChI
InChI=1S/C27H32ClN3O2/c1-4-31(5-2)21-10-8-20(9-11-21)30-27-22-14-18(19-7-13-26(33)24(28)15-19)6-12-25(22)29-16-23(27)17(3)32/h6-7,12-16,20-21,33H,4-5,8-11H2,1-3H3,(H,29,30)
InChIKey
OSRDFHWWFIEYDB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-{6-(3-Chloro-4-hydroxyphenyl)-4-[4-(diethylamino)cyclohexylamino]quinolin-3-yl}ethanone
CAS: 1356943-67-3
CID: 66715844
Formula: C27H32ClN3O2
MW: 466.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.0
XLogP36.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass465.2183050
Monoisotopic Mass465.2183050
Topological Polar Surface Area65.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity637
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA8967-10OTS447

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