| CAS Number | 1334526-14-5 |
| Catalog Number | AG01ENJM(AGN-PC-3H45ND) |
| Chemical Name | 3-(1,3-Benzodioxol-5-yl)-1-(cis-3,5-dimethyl-1-piperidinyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone |
| IUPAC Name | 3-(1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one |
| InChI | InChI=1S/C25H31NO6/c1-15-7-16(2)13-26(12-15)24(28)11-19(17-5-6-21-22(8-17)32-14-31-21)25-20(27)9-18(29-3)10-23(25)30-4/h5-6,8-10,15-16,19,27H,7,11-14H2,1-4H3/t15-,16+,19? |
| InChI Key | YEKVAIMYYCZDLI-MCPYQZEQSA-N |
| MDL Number | MFCD30742939 |
| Molecular Formula | C25H31NO6 |
| Molecular Weight | 441.5167 |
| SMILES | C[C@@H]1C[C@H](C)CN(C(CC(C2=CC(OCO3)=C3C=C2)C4=C(O)C=C(OC)C=C4OC)=O)C1 |
| Synonyms | CHEMBL2326408,
1334526-14-5,
ML209,
3-(1,3-Benzodioxol-5-yl)-1-(cis-3,5-dimethyl-1-piperidinyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone,
( inverted exclamation markA)-ML 209,
NCGC00238427-01,
SCHEMBL14826293,
BDBM50426366,
AKOS032947172,
NCGC00238427-02,
(+/-)-ML 209,
1-[(3S)-3beta,5beta-Dimethylpiperidino]-3-(1,3-benzodioxole-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone,
YEKVAIMYYCZDLI-MCPYQZEQSA-N,
|
| Complexity | 622 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 441.215g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 441.524g/mol |
| Monoisotopic Mass | 441.215g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 77.5A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
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Certificate of Analysis
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