C80H97ClN18O11 — CID 158281645
(3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 158281645) has the molecular formula C80H97ClN18O11 and a molecular weight of 1522.22 g/mol. Its IUPAC name is (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
| Compound Name | (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate |
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| PubChem CID | 158281645 |
| Molecular Formula | C80H97ClN18O11 |
| Molecular Weight | 1522.22 g/mol |
| Exact Mass | 1520.73 |
| IUPAC Name | (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate |
| SMILES | CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(Cc2ccccc2)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.N#CCC(=O)O.N[C@@H]1CCCN(Cc2ccccc2)C1 |
| InChI | InChI=1S/C22H26N4O2.C18H21N5O3.C15H20N4O2.C12H18N2.C10H9ClN2O2.C3H3NO2/c1-2-28-22(27)19-13-24-21-18(10-11-23-21)20(19)25-17-9-6-12-26(15-17)14-16-7-4-3-5-8-16;1-2-26-18(25)14-10-21-17-13(6-8-20-17)16(14)22-12-4-3-9-23(11-12)15(24)5-7-19;1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;4-2-1-3(5)6/h3-5,7-8,10-11,13,17H,2,6,9,12,14-15H2,1H3,(H2,23,24,25);6,8,10,12H,2-5,9,11H2,1H3,(H2,20,21,22);5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);1-3,5-6,12H,4,7-10,13H2;3-5H,2H2,1H3,(H,12,13);1H2,(H,5,6)/t17-;12-;10-;12-;;/m1111../s1 |
| InChIKey | GKHCCMVNDBJSFZ-PYZOVPMESA-N |
| XLogP | 11.76 |
| TPSA | 405.73 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 110 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1522.22 |
| LogP ≤ 5 | 11.76 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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