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PPQ-102

CAT: 0607-B3504-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B3504-50Size:50 mg
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Description
potent CFTR inhibitor
CAS Number
931706-15-9
Product Name Alternative
7,9-dimethyl-6-(5-methylfuran-2-yl)-11-phenyl-5,6-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
Field of Research
Membrane Transporter Ion Channel CFTR
Form
A crystalline solid
Solubility
Soluble in DMSO
Smiles
CC(O1)=CC=C1C(NC2=CC=CC=C2N34)C4=C(N(C5=O)C)C(C(N5C)=O)=C3C6=CC=CC=C6
Molecular Formula
C26H22N4O3
Molecular Weight
438.48
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

7,9-dimethyl-6-(5-methylfuran-2-yl)-11-phenyl-5,6-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CAS Number931706-15-9
PubChem CID16016583
IUPAC Name12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
Molecular FormulaC26H22N4O3
Molecular Weight438.5
XLogP3.7
Topological Polar Surface Area70.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity785
SMILES
CC1=CC=C(O1)C2C3=C4C(=C(N3C5=CC=CC=C5N2)C6=CC=CC=C6)C(=O)N(C(=O)N4C)C
InChI
InChI=1S/C26H22N4O3/c1-15-13-14-19(33-15)21-24-23-20(25(31)29(3)26(32)28(23)2)22(16-9-5-4-6-10-16)30(24)18-12-8-7-11-17(18)27-21/h4-14,21,27H,1-3H3
InChIKey
MNOOVRNGPIWJDI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7,9-dimethyl-6-(5-methylfuran-2-yl)-11-phenyl-5,6-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CAS: 931706-15-9
CID: 16016583
Formula: C26H22N4O3
MW: 438.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.5
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass438.16919058
Monoisotopic Mass438.16919058
Topological Polar Surface Area70.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity785
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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