Chemical : (1-Chloro-4-methylisoquinolin-3-yl)(pyrrolidin-1-yl)methanone
Casrn : 89928-99-4 |
MolName : (1-Chloro-4-methylisoquinolin-3-yl)(pyrrolidin-1-yl)methanone |
MolecularFormula : C15H15N2OCl |
Smiles : Cc(c1ccccc11)c(C(N2CCCC2)=O)nc1Cl |
InChI : InChI=1S/C15H15ClN2O/c1-10-11-6-2-3-7-12(11)14(16)17-13(10)15(19)18-8-4-5-9-18/h2-3,6-7H,4-5,8-9H2,1H3 |
InChIK : QEHUCTNQOYVMKT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6573bdb2464837d1 |
TotalMolweight : 274.75 |
Molweight : 274.75 |
MonoisotopicMass : 274.08729 |
CLogP : 3.4507 |
CLogS : -3.623 |
H Acceptors : 3 |
TotalSurfaceArea : 203.89 |
Relative PSA : 0.13517 |
PolarSurfaceArea : 33.2 |
Druglikeness : 3.6396 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52632 |
Molecula Flexibility : 0.22691 |
Molecular Complexity : 0.8227 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |