C115H182N18O15 — CID 161337742
tert-butyl N-[[4-[4-(4-aminophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[2-(7H-cyclopenta[b]pyridin-5-yl)ethylcarbamoyl]cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(4-imidazol-1-ylpiperidine-1-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[4-(1H-imidazol-5-yl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate (PubChem CID 161337742) has the molecular formula C115H182N18O15 and a molecular weight of 2056.83 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-(4-aminophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[2-(7H-cyclopenta[b]pyridin-5-yl)ethylcarbamoyl]cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(4-imidazol-1-ylpiperidine-1-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[4-(1H-imidazol-5-yl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate.
| Compound Name | tert-butyl N-[[4-[4-(4-aminophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[2-(7H-cyclopenta[b]pyridin-5-yl)ethylcarbamoyl]cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(4-imidazol-1-ylpiperidine-1-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[4-(1H-imidazol-5-yl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate |
|---|---|
| PubChem CID | 161337742 |
| Molecular Formula | C115H182N18O15 |
| Molecular Weight | 2056.83 g/mol |
| Exact Mass | 2055.40 |
| IUPAC Name | tert-butyl N-[[4-[4-(4-aminophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[2-(7H-cyclopenta[b]pyridin-5-yl)ethylcarbamoyl]cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(4-imidazol-1-ylpiperidine-1-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[4-(1H-imidazol-5-yl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate |
| SMILES | CN(CC1CCC(C(=O)N2CCC(c3ccc(N)cc3)CC2)CC1)C(=O)OC(C)(C)C.CN(CC1CCC(C(=O)N2CCC(c3cnc[nH]3)CC2)CC1)C(=O)OC(C)(C)C.CN(CC1CCC(C(=O)N2CCC(c3ncc[nH]3)CC2)CC1)C(=O)OC(C)(C)C.CN(CC1CCC(C(=O)N2CCC(n3ccnc3)CC2)CC1)C(=O)OC(C)(C)C.CN(CC1CCC(C(=O)NCCC2=CCc3ncccc32)CC1)C(=O)OC(C)(C)C |
| InChI | InChI=1S/C25H39N3O3.C24H35N3O3.3C22H36N4O3/c1-25(2,3)31-24(30)27(4)17-18-5-7-21(8-6-18)23(29)28-15-13-20(14-16-28)19-9-11-22(26)12-10-19;1-24(2,3)30-23(29)27(4)16-17-7-9-19(10-8-17)22(28)26-15-13-18-11-12-21-20(18)6-5-14-25-21;1-22(2,3)29-21(28)25(4)15-16-5-7-18(8-6-16)20(27)26-13-9-17(10-14-26)19-23-11-12-24-19;1-22(2,3)29-21(28)24(4)15-17-5-7-18(8-6-17)20(27)25-12-9-19(10-13-25)26-14-11-23-16-26;1-22(2,3)29-21(28)25(4)14-16-5-7-18(8-6-16)20(27)26-11-9-17(10-12-26)19-13-23-15-24-19/h9-12,18,20-21H,5-8,13-17,26H2,1-4H3;5-6,11,14,17,19H,7-10,12-13,15-16H2,1-4H3,(H,26,28);11-12,16-18H,5-10,13-15H2,1-4H3,(H,23,24);11,14,16-19H,5-10,12-13,15H2,1-4H3;13,15-18H,5-12,14H2,1-4H3,(H,23,24) |
| InChIKey | VMGKFGKFOCFFFC-UHFFFAOYSA-N |
| XLogP | 20.15 |
| TPSA | 372.13 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 148 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2056.83 |
| LogP ≤ 5 | 20.15 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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