Chemical : (1-Chloro-4-methylisoquinolin-3-yl)(piperidin-1-yl)methanone
Casrn : 89928-98-3 |
MolName : (1-Chloro-4-methylisoquinolin-3-yl)(piperidin-1-yl)methanone |
MolecularFormula : C16H17N2OCl |
Smiles : Cc(c1ccccc11)c(C(N2CCCCC2)=O)nc1Cl |
InChI : InChI=1S/C16H17ClN2O/c1-11-12-7-3-4-8-13(12)15(17)18-14(11)16(20)19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-10H2,1H3 |
InChIK : NNPZFAWDCKTNLE-UHFFFAOYSA-N |
CanonicalSyTyLFy : ed2b65cec9d05070 |
TotalMolweight : 288.777 |
Molweight : 288.777 |
MonoisotopicMass : 288.10294 |
CLogP : 3.7927 |
CLogS : -3.893 |
H Acceptors : 3 |
TotalSurfaceArea : 217.65 |
Relative PSA : 0.12663 |
PolarSurfaceArea : 33.2 |
Druglikeness : 1.6392 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55 |
Molecula Flexibility : 0.27749 |
Molecular Complexity : 0.82494 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |