Chemical : (2,4-Diphenylcyclobutane-1,3-diyl)bis{[5-(piperidin-2-yl)-3,4-dihydropyridin-1(2H)-yl]methanone}
Casrn : 528-31-4 |
MolName : (2,4-Diphenylcyclobutane-1,3-diyl)bis{[5-(piperidin-2-yl)-3,4-dihydropyridin-1(2H)-yl]methanone} |
MolecularFormula : C38H48N4O2 |
Smiles : O=C(C(C(C1C(N(CCC2)C=C2[C@@H]2NCCCC2)=O)c2ccccc2)C1c1ccccc1)N(CCC1)C=C1[C@@H]1NCCCC1 |
InChI : InChI=1S/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/t31-,32-,33?,34?,35?,36?/m1/s1 |
InChIK : OHNNTQXKHRISJP-AAGWKZJCSA-N |
CanonicalSyTyLFy : 17e2d88d06009681 |
TotalMolweight : 592.825 |
Molweight : 592.825 |
MonoisotopicMass : 592.377726 |
CLogP : 6.0786 |
CLogS : -6.252 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 461.6 |
Relative PSA : 0.12153 |
PolarSurfaceArea : 64.68 |
Druglikeness : 2.5041 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.43182 |
Molecula Flexibility : 0.3497 |
Molecular Complexity : 0.94049 |
Fragments : 1 |
Non HAtoms : 44 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 7 |
Small Rings : 7 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 22 |
Symmetricatoms : 24 |
Amides : 2 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
2 Click to Load Molecule - (2,4-Diphenylcyclobutane-1,3-diyl)bis{[5-(piperidin-2-yl)-3,4-dihydropyridin-1(2H)-yl]methanone}
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|