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TBAJ-587

CAT: 0127-BUP08931-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08931-01Size:5 mg
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CAS Number
2252316-16-6
Purity
=98%
Smiles
COc1cc(cc(OC)n1)[C@](O)(CCN(C)C)[C@H](c1cccc(OC)c1F)c1cc2cc(Br)ccc2nc1OC

Chemical Information

Tbaj-587
CAS Number2252316-16-6
PubChem CID138319677
IUPAC Name(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
Molecular FormulaC30H33BrFN3O5
Molecular Weight614.5
XLogP5.6
Topological Polar Surface Area86.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count40
Formal Charge0
Complexity774
SMILES
CN(C)CC[C@@](C1=CC(=NC(=C1)OC)OC)([C@H](C2=C(C(=CC=C2)OC)F)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O
InChI
InChI=1S/C30H33BrFN3O5/c1-35(2)13-12-30(36,19-16-25(38-4)34-26(17-19)39-5)27(21-8-7-9-24(37-3)28(21)32)22-15-18-14-20(31)10-11-23(18)33-29(22)40-6/h7-11,14-17,27,36H,12-13H2,1-6H3/t27-,30-/m1/s1
InChIKey
JJEGOJPMKLRSPJ-POURPWNDSA-N
Chemical Structure
2D Structure
2D structure of Tbaj-587
CAS: 2252316-16-6
CID: 138319677
Formula: C30H33BrFN3O5
MW: 614.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight614.5
XLogP35.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass613.15876
Monoisotopic Mass613.15876
Topological Polar Surface Area86.2 Ų
Heavy Atom Count40
Formal Charge0
Complexity774
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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