C142H212N6O21 — CID 158598467
N-tert-butyl-N-methyl-2-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxyphenyl]prop-2-ynoxy]acetamide;1-tert-butyl-4-[3-[5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynyl]piperazine;1-[4-[(2-methylpropan-2-yl)oxy]but-1-ynyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxybenzene;5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxybut-1-ynyl]pyridine;1-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-4-[4-(3-propan-2-yloxypropoxy)but-1-ynyl]benzene;5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-2-[4-(3-propan-2-yloxypropoxy)but-1-ynyl]pyridine (PubChem CID 158598467) has the molecular formula C142H212N6O21 and a molecular weight of 2339.28 g/mol. Its IUPAC name is N-tert-butyl-N-methyl-2-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxyphenyl]prop-2-ynoxy]acetamide;1-tert-butyl-4-[3-[5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynyl]piperazine;1-[4-[(2-methylpropan-2-yl)oxy]but-1-ynyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxybenzene;5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxybut-1-ynyl]pyridine;1-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-4-[4-(3-propan-2-yloxypropoxy)but-1-ynyl]benzene;5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-2-[4-(3-propan-2-yloxypropoxy)but-1-ynyl]pyridine.
| Compound Name | N-tert-butyl-N-methyl-2-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxyphenyl]prop-2-ynoxy]acetamide;1-tert-butyl-4-[3-[5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynyl]piperazine;1-[4-[(2-methylpropan-2-yl)oxy]but-1-ynyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxybenzene;5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxybut-1-ynyl]pyridine;1-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-4-[4-(3-propan-2-yloxypropoxy)but-1-ynyl]benzene;5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-2-[4-(3-propan-2-yloxypropoxy)but-1-ynyl]pyridine |
|---|---|
| PubChem CID | 158598467 |
| Molecular Formula | C142H212N6O21 |
| Molecular Weight | 2339.28 g/mol |
| Exact Mass | 2337.57 |
| IUPAC Name | N-tert-butyl-N-methyl-2-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxyphenyl]prop-2-ynoxy]acetamide;1-tert-butyl-4-[3-[5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynyl]piperazine;1-[4-[(2-methylpropan-2-yl)oxy]but-1-ynyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxybenzene;5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxybut-1-ynyl]pyridine;1-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-4-[4-(3-propan-2-yloxypropoxy)but-1-ynyl]benzene;5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxy-2-[4-(3-propan-2-yloxypropoxy)but-1-ynyl]pyridine |
| SMILES | CC(C)(C)OC1CC(OCCC#Cc2ccc(OC3CC(OC(C)(C)C)C3)cn2)C1.CC(C)(C)OC1CC(Oc2ccc(C#CCN3CCN(C(C)(C)C)CC3)nc2)C1.CC(C)(C)OCCC#Cc1ccc(OC2CC(OC(C)(C)C)C2)cc1.CC(C)OCCCOCCC#Cc1ccc(OC2CC(OC(C)(C)C)C2)cc1.CC(C)OCCCOCCC#Cc1ccc(OC2CC(OC(C)(C)C)C2)cn1.CN(C(=O)COCC#Cc1ccc(OC2CC(OC(C)(C)C)C2)cc1)C(C)(C)C |
| InChI | InChI=1S/C25H37NO4.C24H37N3O2.C24H35NO4.C24H36O4.C23H35NO4.C22H32O3/c1-24(2,3)29-22-13-20(14-22)27-12-8-7-9-18-10-11-19(17-26-18)28-21-15-23(16-21)30-25(4,5)6;1-23(2,3)27-14-12-26(13-15-27)11-7-8-19-9-10-20(18-25-19)28-21-16-22(17-21)29-24(4,5)6;1-23(2,3)25(7)22(26)17-27-14-8-9-18-10-12-19(13-11-18)28-20-15-21(16-20)29-24(4,5)6;1-19(2)26-16-8-15-25-14-7-6-9-20-10-12-21(13-11-20)27-22-17-23(18-22)28-24(3,4)5;1-18(2)26-14-8-13-25-12-7-6-9-19-10-11-20(17-24-19)27-21-15-22(16-21)28-23(3,4)5;1-21(2,3)23-14-8-7-9-17-10-12-18(13-11-17)24-19-15-20(16-19)25-22(4,5)6/h10-11,17,20-23H,8,12-16H2,1-6H3;9-10,18,21-22H,11-17H2,1-6H3;10-13,20-21H,14-17H2,1-7H3;10-13,19,22-23H,7-8,14-18H2,1-5H3;10-11,17-18,21-22H,7-8,12-16H2,1-5H3;10-13,19-20H,8,14-16H2,1-6H3 |
| InChIKey | HVIBLKRGWGIKGZ-UHFFFAOYSA-N |
| XLogP | 26.85 |
| TPSA | 250.06 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 169 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2339.28 |
| LogP ≤ 5 | 26.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|