C167H212N30O13 — CID 162221016
N-[9-anilino-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-(2-hydroxyanilino)-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;methane;N-[9-(3-methoxyanilino)-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-oxo-7-(3-pyrrolidin-1-ylpropanoylamino)-10H-acridin-2-yl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 162221016) has the molecular formula C167H212N30O13 and a molecular weight of 2847.73 g/mol. Its IUPAC name is N-[9-anilino-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-(2-hydroxyanilino)-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;methane;N-[9-(3-methoxyanilino)-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-oxo-7-(3-pyrrolidin-1-ylpropanoylamino)-10H-acridin-2-yl]-3-pyrrolidin-1-ylpropanamide.
| Compound Name | N-[9-anilino-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-(2-hydroxyanilino)-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;methane;N-[9-(3-methoxyanilino)-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-oxo-7-(3-pyrrolidin-1-ylpropanoylamino)-10H-acridin-2-yl]-3-pyrrolidin-1-ylpropanamide |
|---|---|
| PubChem CID | 162221016 |
| Molecular Formula | C167H212N30O13 |
| Molecular Weight | 2847.73 g/mol |
| Exact Mass | 2845.69 |
| IUPAC Name | N-[9-anilino-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-(2-hydroxyanilino)-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;methane;N-[9-(3-methoxyanilino)-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-oxo-7-(3-pyrrolidin-1-ylpropanoylamino)-10H-acridin-2-yl]-3-pyrrolidin-1-ylpropanamide |
| SMILES | C.C.C.C.C.CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1.COc1cccc(Nc2c3cc(NC(=O)CCN4CCCC4)ccc3nc3ccc(NC(=O)CCN4CCCC4)cc23)c1.O=C(CCN1CCCC1)Nc1ccc2[nH]c3ccc(NC(=O)CCN4CCCC4)cc3c(=O)c2c1.O=C(CCN1CCCC1)Nc1ccc2nc3ccc(NC(=O)CCN4CCCC4)cc3c(Nc3ccccc3)c2c1.O=C(CCN1CCCC1)Nc1ccc2nc3ccc(NC(=O)CCN4CCCC4)cc3c(Nc3ccccc3O)c2c1 |
| InChI | InChI=1S/C35H43N7O2.C34H40N6O3.C33H38N6O3.C33H38N6O2.C27H33N5O3.5CH4/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42;1-43-27-8-6-7-24(21-27)37-34-28-22-25(35-32(41)13-19-39-15-2-3-16-39)9-11-30(28)38-31-12-10-26(23-29(31)34)36-33(42)14-20-40-17-4-5-18-40;40-30-8-2-1-7-29(30)37-33-25-21-23(34-31(41)13-19-38-15-3-4-16-38)9-11-27(25)36-28-12-10-24(22-26(28)33)35-32(42)14-20-39-17-5-6-18-39;40-31(14-20-38-16-4-5-17-38)34-25-10-12-29-27(22-25)33(36-24-8-2-1-3-9-24)28-23-26(11-13-30(28)37-29)35-32(41)15-21-39-18-6-7-19-39;33-25(9-15-31-11-1-2-12-31)28-19-5-7-23-21(17-19)27(35)22-18-20(6-8-24(22)30-23)29-26(34)10-16-32-13-3-4-14-32;;;;;/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39);6-12,21-23H,2-5,13-20H2,1H3,(H,35,41)(H,36,42)(H,37,38);1-2,7-12,21-22,40H,3-6,13-20H2,(H,34,41)(H,35,42)(H,36,37);1-3,8-13,22-23H,4-7,14-21H2,(H,34,40)(H,35,41)(H,36,37);5-8,17-18H,1-4,9-16H2,(H,28,33)(H,29,34)(H,30,35);5*1H4 |
| InChIKey | ZUCSKRWGFILTMJ-UHFFFAOYSA-N |
| XLogP | 30.41 |
| TPSA | 488.64 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 210 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2847.73 |
| LogP ≤ 5 | 30.41 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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