Chemical : (2S)-2-[(3,5,6-Trimethoxyphenanthren-9-yl)methyl]pyrrolidine
Casrn : 61350-35-4 |
MolName : (2S)-2-[(3,5,6-Trimethoxyphenanthren-9-yl)methyl]pyrrolidine |
MolecularFormula : C22H25NO3 |
Smiles : COc(ccc1cc(C[C@H]2NCCC2)c2cc3)cc1c2c(OC)c3OC |
InChI : InChI=1S/C22H25NO3/c1-24-17-7-6-14-11-15(12-16-5-4-10-23-16)18-8-9-20(25-2)22(26-3)21(18)19(14)13-17/h6-9,11,13,16,23H,4-5,10,12H2,1-3H3/t16-/m0/s1 |
InChIK : XNUBWNDIAUSSJR-INIZCTEOSA-N |
CanonicalSyTyLFy : 471aa8d07d4b0244 |
TotalMolweight : 351.445 |
Molweight : 351.445 |
MonoisotopicMass : 351.183444 |
CLogP : 4.3479 |
CLogS : -5.634 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 274.74 |
Relative PSA : 0.15091 |
PolarSurfaceArea : 39.72 |
Druglikeness : -2.2154 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46154 |
Molecula Flexibility : 0.26446 |
Molecular Complexity : 0.8878 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 14 |
Sp3Atoms : 12 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |