C170H227N41O14 — CID 172957199
[1-[(1S)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(Z)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(1S)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-pyridin-2-ylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(Z)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone (PubChem CID 172957199) has the molecular formula C170H227N41O14 and a molecular weight of 3068.96 g/mol. Its IUPAC name is [1-[(1S)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(Z)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(1S)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-pyridin-2-ylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(Z)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone.
| Compound Name | [1-[(1S)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(Z)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(1S)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-pyridin-2-ylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(Z)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone |
|---|---|
| PubChem CID | 172957199 |
| Molecular Formula | C170H227N41O14 |
| Molecular Weight | 3068.96 g/mol |
| Exact Mass | 3066.83 |
| IUPAC Name | [1-[(1S)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(Z)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(1S)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-pyridin-2-ylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(Z)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone |
| SMILES | CO/N=C(/c1ccccn1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.CO/N=C(/c1ccccn1)C1CCN(C(=O)C2CCN([C@@H](C)c3ccnc(N)c3)CC2)CC1.CO/N=C(/c1ccccn1)C1CCN(C(=O)C2CCN([C@H](C)c3ccnc(N)c3)CC2)CC1.CO/N=C(\c1ccccn1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.CO/N=C(\c1ccccn1)C1CCN(C(=O)C2CCN([C@@H](C)c3ccnc(N)c3)CC2)CC1.CON=C(c1ccccn1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.Nc1cc(CN2CCC(C(=O)N3CCC(C(=O)c4ccccn4)CC3)CC2)ccn1 |
| InChI | InChI=1S/3C25H34N6O2.3C24H32N6O2.C23H29N5O2/c3*1-18(21-6-12-28-23(26)17-21)30-13-9-20(10-14-30)25(32)31-15-7-19(8-16-31)24(29-33-2)22-5-3-4-11-27-22;3*1-32-28-23(21-4-2-3-10-26-21)19-8-14-30(15-9-19)24(31)20-6-12-29(13-7-20)17-18-5-11-27-22(25)16-18;24-21-15-17(4-10-26-21)16-27-11-5-19(6-12-27)23(30)28-13-7-18(8-14-28)22(29)20-3-1-2-9-25-20/h3*3-6,11-12,17-20H,7-10,13-16H2,1-2H3,(H2,26,28);3*2-5,10-11,16,19-20H,6-9,12-15,17H2,1H3,(H2,25,27);1-4,9-10,15,18-19H,5-8,11-14,16H2,(H2,24,26)/b2*29-24+;29-24-;28-23+;28-23-;;/t3*18-;;;;/m100..../s1 |
| InChIKey | LYCLCIOFISPKGA-PTDRQOHCSA-N |
| XLogP | 19.44 |
| TPSA | 674.06 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 225 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3068.96 |
| LogP ≤ 5 | 19.44 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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