C92H123N15O17 — CID 159874904
tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide (PubChem CID 159874904) has the molecular formula C92H123N15O17 and a molecular weight of 1711.08 g/mol. Its IUPAC name is tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide.
| Compound Name | tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide |
|---|---|
| PubChem CID | 159874904 |
| Molecular Formula | C92H123N15O17 |
| Molecular Weight | 1711.08 g/mol |
| Exact Mass | 1709.92 |
| IUPAC Name | tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide |
| SMILES | CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccncc3)cc2C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccncc3)cc2C(N)=O)CC1.CCOC(=O)CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1cc(-c2ccncc2)[nH]c1C1CCN(C(=O)OC(C)(C)C)CC1.NC(=O)c1cc(-c2ccncc2)[nH]c1C1CCNCC1 |
| InChI | InChI=1S/C22H29N3O4.C20H26N4O3.C20H25N3O4.C15H18N4O.C15H25NO5/c1-5-28-20(26)17-14-18(15-6-10-23-11-7-15)24-19(17)16-8-12-25(13-9-16)21(27)29-22(2,3)4;1-20(2,3)27-19(26)24-10-6-14(7-11-24)17-15(18(21)25)12-16(23-17)13-4-8-22-9-5-13;1-20(2,3)27-19(26)23-10-6-14(7-11-23)17-15(18(24)25)12-16(22-17)13-4-8-21-9-5-13;16-15(20)12-9-13(10-1-5-17-6-2-10)19-14(12)11-3-7-18-8-4-11;1-5-20-13(18)10-12(17)11-6-8-16(9-7-11)14(19)21-15(2,3)4/h6-7,10-11,14,16,24H,5,8-9,12-13H2,1-4H3;4-5,8-9,12,14,23H,6-7,10-11H2,1-3H3,(H2,21,25);4-5,8-9,12,14,22H,6-7,10-11H2,1-3H3,(H,24,25);1-2,5-6,9,11,18-19H,3-4,7-8H2,(H2,16,20);11H,5-10H2,1-4H3 |
| InChIKey | NSTWVXRABROHKS-UHFFFAOYSA-N |
| XLogP | 15.35 |
| TPSA | 438.06 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 124 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1711.08 |
| LogP ≤ 5 | 15.35 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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