Chemical : (10-Methoxy-1,6-dimethylergolin-8-yl)methyl 5-chloropyridine-3-carboxylate
Casrn : 38536-28-6 |
MolName : (10-Methoxy-1,6-dimethylergolin-8-yl)methyl 5-chloropyridine-3-carboxylate |
MolecularFormula : C24H26N3O3Cl |
Smiles : Cn1c2cccc([C@@]3([C@@H](C4)N(C)C[C@H](COC(c5cc(Cl)cnc5)=O)C3)OC)c2c4c1 |
InChI : InChI=1S/C24H26ClN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21+,24+/m1/s1 |
InChIK : DIRAHWOBGZRAEU-SJODRWRQSA-N |
CanonicalSyTyLFy : 76f025b9ef6b0c40 |
TotalMolweight : 439.941 |
Molweight : 439.941 |
MonoisotopicMass : 439.166269 |
CLogP : 3.2781 |
CLogS : -3.411 |
H Acceptors : 6 |
TotalSurfaceArea : 319.28 |
Relative PSA : 0.17048 |
PolarSurfaceArea : 56.59 |
Druglikeness : 4.3657 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48387 |
Molecula Flexibility : 0.3171 |
Molecular Complexity : 1.0006 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 3 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 13 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
2 Click to Load Molecule - (10-Methoxy-1,6-dimethylergolin-8-yl)methyl 5-chloropyridine-3-carboxylate
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