| CAS Number | 1009104-85-1 |
| Catalog Number | AG00035Q(AGN-PC-0WAH0D) |
| Chemical Name | 2-Propen-1-one, 1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)- |
| IUPAC Name | 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one |
| InChI | InChI=1S/C28H27N3O3/c1-30-27(19-8-5-4-6-9-19)22(23-10-7-14-29-28(23)30)11-12-26(32)31-15-13-20-16-24(33-2)25(34-3)17-21(20)18-31/h4-12,14,16-17H,13,15,18H2,1-3H3 |
| InChI Key | IJYPHMXWKKKHGT-UHFFFAOYSA-N |
| MDL Number | MFCD24368989 |
| Molecular Formula | C28H27N3O3 |
| Molecular Weight | 453.5323 |
| SMILES | COC=1C=C2CCN(CC2=CC1OC)C(C=CC1=C(N(C2=NC=CC=C21)C)C2=CC=CC=C2)=O |
| Synonyms | 1009104-85-1,
CTK8E8837,
DTXSID10648018,
IN1090,
1-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one,
Smad3 Inhibitor, SIS3,
SMAD3 Inhibtor, SIS 3,
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| Complexity | 724 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 453.205g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 453.542g/mol |
| Monoisotopic Mass | 453.205g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 56.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number