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GSK778 hydrochloride

CAT: 0127-BUP03241-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03241-01Size:1 mg
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CAS Number
2863657-79-6
Purity
=95%
Smiles
C[C@@H](N1C(COC)=NC2=C1C3=CC(OC[C@@H]4CNCC4)=C(C5=C(C)ON=C5C)C=C3N=C2)C6=CC=CC=C6.[H]Cl

Chemical Information

GSK778 hydrochloride
CAS Number2863657-79-6
PubChem CID168013350
IUPAC Name4-[2-(methoxymethyl)-1-[(1R)-1-phenylethyl]-8-[[(3S)-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride
Molecular FormulaC30H34ClN5O3
Molecular Weight548.1
Topological Polar Surface Area87.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity768
SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=N4)COC)[C@H](C)C5=CC=CC=C5)OC[C@H]6CCNC6.Cl
InChI
InChI=1S/C30H33N5O3.ClH/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22;/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3;1H/t19-,21+;/m1./s1
InChIKey
QDTGJCBOHUHPED-DGXMUYMBSA-N
Chemical Structure
2D Structure
2D structure of GSK778 hydrochloride
CAS: 2863657-79-6
CID: 168013350
Formula: C30H34ClN5O3
MW: 548.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass547.2350177
Monoisotopic Mass547.2350177
Topological Polar Surface Area87.2 Ų
Heavy Atom Count39
Formal Charge0
Complexity768
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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