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CTA 056 100mg

CAT: 0628-A17192-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A17192-100Size:100 mg
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CAS Number
1265822-30-7

Chemical Information

7-benzyl-1-(3-(piperidin-1-yl)propyl)-2-(4-(pyridin-4-yl)phenyl)-1H-imidazo(4,5-g)quinoxalin-6(5H)-one

inhibits interleukin-2-inducible T-cell kinase; structure in first source

CAS Number1265822-30-7
PubChem CID49870925
IUPAC Name7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one
Molecular FormulaC35H34N6O
Molecular Weight554.7
XLogP5.2
Topological Polar Surface Area75.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity914
SMILES
C1CCN(CC1)CCCN2C3=C(C=C4C(=C3)N=C(C(=O)N4)CC5=CC=CC=C5)N=C2C6=CC=C(C=C6)C7=CC=NC=C7
InChI
InChI=1S/C35H34N6O/c42-35-32(22-25-8-3-1-4-9-25)37-30-24-33-31(23-29(30)39-35)38-34(41(33)21-7-20-40-18-5-2-6-19-40)28-12-10-26(11-13-28)27-14-16-36-17-15-27/h1,3-4,8-17,23-24H,2,5-7,18-22H2,(H,39,42)
InChIKey
BSSBAJKNZOHHCA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-benzyl-1-(3-(piperidin-1-yl)propyl)-2-(4-(pyridin-4-yl)phenyl)-1H-imidazo(4,5-g)quinoxalin-6(5H)-one
CAS: 1265822-30-7
CID: 49870925
Formula: C35H34N6O
MW: 554.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.7
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass554.27940973
Monoisotopic Mass554.27940973
Topological Polar Surface Area75.4 Ų
Heavy Atom Count42
Formal Charge0
Complexity914
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

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