C117H85N27O16 — CID 158602054
4-(acridin-9-yldiazenyl)-3-hydroxynaphthalene-2-carboxamide;N-(2-carbamoylphenyl)-3-hydroxy-4-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)diazenyl]naphthalene-2-carboxamide;3-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]pyrazine-2-carboxamide;methyl 3-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]pyrazine-2-carboxylate;methyl 4-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]pyridine-3-carboxylate (PubChem CID 158602054) has the molecular formula C117H85N27O16 and a molecular weight of 2125.14 g/mol. Its IUPAC name is 4-(acridin-9-yldiazenyl)-3-hydroxynaphthalene-2-carboxamide;N-(2-carbamoylphenyl)-3-hydroxy-4-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)diazenyl]naphthalene-2-carboxamide;3-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]pyrazine-2-carboxamide;methyl 3-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]pyrazine-2-carboxylate;methyl 4-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]pyridine-3-carboxylate.
| Compound Name | 4-(acridin-9-yldiazenyl)-3-hydroxynaphthalene-2-carboxamide;N-(2-carbamoylphenyl)-3-hydroxy-4-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)diazenyl]naphthalene-2-carboxamide;3-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]pyrazine-2-carboxamide;methyl 3-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]pyrazine-2-carboxylate;methyl 4-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]pyridine-3-carboxylate |
|---|---|
| PubChem CID | 158602054 |
| Molecular Formula | C117H85N27O16 |
| Molecular Weight | 2125.14 g/mol |
| Exact Mass | 2123.67 |
| IUPAC Name | 4-(acridin-9-yldiazenyl)-3-hydroxynaphthalene-2-carboxamide;N-(2-carbamoylphenyl)-3-hydroxy-4-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)diazenyl]naphthalene-2-carboxamide;3-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]pyrazine-2-carboxamide;methyl 3-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]pyrazine-2-carboxylate;methyl 4-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]pyridine-3-carboxylate |
| SMILES | COC(=O)c1cnccc1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.COC(=O)c1nccnc1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.Cn1ncc2ncnc(/N=N/c3c(O)c(C(=O)Nc4ccccc4C(N)=O)cc4ccccc34)c21.NC(=O)c1cc2ccccc2c(/N=N/c2c3ccccc3nc3ccccc23)c1O.NC(=O)c1nccnc1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12 |
| InChI | InChI=1S/C24H18N8O3.C24H18N4O4.C24H16N4O2.C23H17N5O4.C22H16N6O3/c1-32-20-18(11-28-32)26-12-27-23(20)31-30-19-14-7-3-2-6-13(14)10-16(21(19)33)24(35)29-17-9-5-4-8-15(17)22(25)34;1-32-24(31)19-14-25-12-11-20(19)27-28-21-17-10-6-5-7-15(17)13-18(22(21)29)23(30)26-16-8-3-2-4-9-16;25-24(30)18-13-14-7-1-2-8-15(14)22(23(18)29)28-27-21-16-9-3-5-11-19(16)26-20-12-6-4-10-17(20)21;1-32-23(31)19-21(25-12-11-24-19)28-27-18-16-10-6-5-7-14(16)13-17(20(18)29)22(30)26-15-8-3-2-4-9-15;23-20(30)18-21(25-11-10-24-18)28-27-17-15-9-5-4-6-13(15)12-16(19(17)29)22(31)26-14-7-2-1-3-8-14/h2-12,33H,1H3,(H2,25,34)(H,29,35);2-14,29H,1H3,(H,26,30);1-13,29H,(H2,25,30);2-13,29H,1H3,(H,26,30);1-12,29H,(H2,23,30)(H,26,31)/b31-30+;4*28-27+ |
| InChIKey | HVTHNRBKBYJFBG-VZCQFYCMSA-N |
| XLogP | 24.04 |
| TPSA | 643.96 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 160 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2125.14 |
| LogP ≤ 5 | 24.04 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
|---|