C93H85N21O5 — CID 159388413
1-[3-[[8-(3-hydroxynaphthalen-1-yl)cinnolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)cinnolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)cinnolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 159388413) has the molecular formula C93H85N21O5 and a molecular weight of 1576.84 g/mol. Its IUPAC name is 1-[3-[[8-(3-hydroxynaphthalen-1-yl)cinnolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)cinnolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)cinnolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
| Compound Name | 1-[3-[[8-(3-hydroxynaphthalen-1-yl)cinnolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)cinnolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)cinnolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one |
|---|---|
| PubChem CID | 159388413 |
| Molecular Formula | C93H85N21O5 |
| Molecular Weight | 1576.84 g/mol |
| Exact Mass | 1575.70 |
| IUPAC Name | 1-[3-[[8-(3-hydroxynaphthalen-1-yl)cinnolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)cinnolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)cinnolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one |
| SMILES | C=CC(=O)N1CC(Nc2cnnc3c(-c4c(C)ccc5[nH]ncc45)cccc23)C1.C=CC(=O)N1CC(Nc2cnnc3c(-c4cc(O)cc5ccccc45)cccc23)C1.C=CC(=O)N1CCC(Nc2cncc3c(-c4c(C)ccc5[nH]ncc45)cccc23)C1.C=CC(=O)N1CCC(Nc2cnnc3c(-c4c(C)ccc5[nH]ncc45)cccc23)C1 |
| InChI | InChI=1S/C24H23N5O.C24H20N4O2.C23H22N6O.C22H20N6O/c1-3-23(30)29-10-9-16(14-29)27-22-13-25-11-19-17(22)5-4-6-18(19)24-15(2)7-8-21-20(24)12-26-28-21;1-2-23(30)28-13-16(14-28)26-22-12-25-27-24-19(8-5-9-20(22)24)21-11-17(29)10-15-6-3-4-7-18(15)21;1-3-21(30)29-10-9-15(13-29)26-20-12-25-28-23-16(20)5-4-6-17(23)22-14(2)7-8-19-18(22)11-24-27-19;1-3-20(29)28-11-14(12-28)25-19-10-24-27-22-15(19)5-4-6-16(22)21-13(2)7-8-18-17(21)9-23-26-18/h3-8,11-13,16,27H,1,9-10,14H2,2H3,(H,26,28);2-12,16,29H,1,13-14H2,(H,26,27);3-8,11-12,15H,1,9-10,13H2,2H3,(H,24,27)(H,26,28);3-10,14H,1,11-12H2,2H3,(H,23,26)(H,25,27) |
| InChIKey | LLUIPAHVLZRAQH-UHFFFAOYSA-N |
| XLogP | 15.22 |
| TPSA | 325.86 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 119 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1576.84 |
| LogP ≤ 5 | 15.22 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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