C146H148Cl4N28O8 — CID 160853987
N-butyl-4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxamide;4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclobutylpiperidine-1-carboxamide;4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide;4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopentylpiperidine-1-carboxamide (PubChem CID 160853987) has the molecular formula C146H148Cl4N28O8 and a molecular weight of 2564.79 g/mol. Its IUPAC name is N-butyl-4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxamide;4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclobutylpiperidine-1-carboxamide;4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide;4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopentylpiperidine-1-carboxamide.
| Compound Name | N-butyl-4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxamide;4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclobutylpiperidine-1-carboxamide;4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide;4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopentylpiperidine-1-carboxamide |
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| PubChem CID | 160853987 |
| Molecular Formula | C146H148Cl4N28O8 |
| Molecular Weight | 2564.79 g/mol |
| Exact Mass | 2561.08 |
| IUPAC Name | N-butyl-4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxamide;4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclobutylpiperidine-1-carboxamide;4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide;4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopentylpiperidine-1-carboxamide |
| SMILES | CCCCNC(=O)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.O=C(NC1CC=CC1)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.O=C(NC1CCC1)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.O=C(NC1CCCC1)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1 |
| InChI | InChI=1S/C37H38ClN7O2.C37H36ClN7O2.C36H36ClN7O2.C36H38ClN7O2/c2*38-31-14-16-35(44-25-39-41-42-44)34(23-31)30-13-15-36(45(47)24-30)33(21-26-7-2-1-3-8-26)29-10-6-9-28(22-29)27-17-19-43(20-18-27)37(46)40-32-11-4-5-12-32;37-30-13-15-34(43-24-38-40-41-43)33(22-30)29-12-14-35(44(46)23-29)32(20-25-6-2-1-3-7-25)28-9-4-8-27(21-28)26-16-18-42(19-17-26)36(45)39-31-10-5-11-31;1-2-3-18-38-36(45)42-19-16-27(17-20-42)28-10-7-11-29(22-28)32(21-26-8-5-4-6-9-26)35-14-12-30(24-44(35)46)33-23-31(37)13-15-34(33)43-25-39-40-41-43/h1-3,6-10,13-16,22-25,27,32-33H,4-5,11-12,17-21H2,(H,40,46);1-10,13-16,22-25,27,32-33H,11-12,17-21H2,(H,40,46);1-4,6-9,12-15,21-24,26,31-32H,5,10-11,16-20H2,(H,39,45);4-15,22-25,27,32H,2-3,16-21H2,1H3,(H,38,45)/t2*33-;2*32-/m0000/s1 |
| InChIKey | SJPYEDLFEHBOMY-LNGRUEGHSA-N |
| XLogP | 26.53 |
| TPSA | 411.52 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 186 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2564.79 |
| LogP ≤ 5 | 26.53 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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