| CAS Number | 1610882-30-8 |
| Catalog Number | AG001VM8 |
| Chemical Name | TCS-OX2-29 |
| IUPAC Name | 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-(pyridin-4-ylmethylamino)butan-1-one;hydrochloride |
| InChI | InChI=1S/C23H31N3O3.ClH/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)22(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26;/h6-7,9-10,12-13,21,25H,8,11,14-15H2,1-5H3;1H |
| InChI Key | NHKNHFJTMINMBP-UHFFFAOYSA-N |
| MDL Number | MFCD12828766 |
| Molecular Formula | C23H32ClN3O3 |
| Molecular Weight | 433.9715 |
| SMILES | COC1=C(OC)C=C(CN(C([C@H](C(C)(C)C)NCC2=CC=NC=C2)=O)CC3)C3=C1.Cl |
| Synonyms | (2S)-1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3,3-dimethyl-2-((4-pyridinylmethyl)amino)-1-butanone hydrochloride,
1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3,3-dimethyl-2-((4-pyridinylmethyl)amino)-1-butanone,
TCS OX2 29,
TCSOX229,
TCSOX229,
TCS-OX2-29 HCl,
BCP20354,
1610882-30-8,
TCS OX2 29,
372523-75-6,
|
| Complexity | 530 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 433.213g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 433.977g/mol |
| Monoisotopic Mass | 433.213g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 63.7A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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