Chemical : (1S)-6,7,8-Trimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline
Casrn : 4973-61-9 |
MolName : (1S)-6,7,8-Trimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline |
MolecularFormula : C14H21NO3 |
Smiles : C[C@@H]1N(C)CCc(cc2OC)c1c(OC)c2OC |
InChI : InChI=1S/C14H21NO3/c1-9-12-10(6-7-15(9)2)8-11(16-3)13(17-4)14(12)18-5/h8-9H,6-7H2,1-5H3/t9-/m0/s1 |
InChIK : SDLPOZWCCRGUOA-VIFPVBQESA-N |
CanonicalSyTyLFy : 9ec08195ae991c76 |
TotalMolweight : 251.325 |
Molweight : 251.325 |
MonoisotopicMass : 251.152144 |
CLogP : 2.0026 |
CLogS : -1.604 |
H Acceptors : 4 |
TotalSurfaceArea : 201.38 |
Relative PSA : 0.1666 |
PolarSurfaceArea : 30.93 |
Druglikeness : 5.8584 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.27758 |
Molecular Complexity : 0.84594 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
2 Click to Load Molecule - (1S)-6,7,8-Trimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline
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