C76H94N14O9Si2 — CID 158299429
benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate (PubChem CID 158299429) has the molecular formula C76H94N14O9Si2 and a molecular weight of 1403.85 g/mol. Its IUPAC name is benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate.
| Compound Name | benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate |
|---|---|
| PubChem CID | 158299429 |
| Molecular Formula | C76H94N14O9Si2 |
| Molecular Weight | 1403.85 g/mol |
| Exact Mass | 1402.69 |
| IUPAC Name | benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate |
| SMILES | C[Si](C)(C)CCOCn1ccc2c(C(CC=O)C3CCCN(C(=O)OCc4ccccc4)C3)ncnc21.C[Si](C)(C)CCOCn1ccc2c1ncn1cnc(C3CCCN(C(=O)OCc4ccccc4)C3)c21.O=C(OCc1ccccc1)N1CCCC(c2ncn3cnc4[nH]ccc4c23)C1 |
| InChI | InChI=1S/C28H38N4O4Si.C27H35N5O3Si.C21H21N5O2/c1-37(2,3)17-16-35-21-32-14-11-25-26(29-20-30-27(25)32)24(12-15-33)23-10-7-13-31(18-23)28(34)36-19-22-8-5-4-6-9-22;1-36(2,3)15-14-34-20-31-13-11-23-25-24(28-18-32(25)19-29-26(23)31)22-10-7-12-30(16-22)27(33)35-17-21-8-5-4-6-9-21;27-21(28-12-15-5-2-1-3-6-15)25-10-4-7-16(11-25)18-19-17-8-9-22-20(17)24-14-26(19)13-23-18/h4-6,8-9,11,14-15,20,23-24H,7,10,12-13,16-19,21H2,1-3H3;4-6,8-9,11,13,18-19,22H,7,10,12,14-17,20H2,1-3H3;1-3,5-6,8-9,13-14,16,22H,4,7,10-12H2 |
| InChIKey | GMHXXLLBLATKPZ-UHFFFAOYSA-N |
| XLogP | 14.70 |
| TPSA | 235.96 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 101 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1403.85 |
| LogP ≤ 5 | 14.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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