C134H127N31O14 — CID 162183342
6-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-benzimidazol-4-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(6-methyl-1H-indazol-7-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 162183342) has the molecular formula C134H127N31O14 and a molecular weight of 2395.69 g/mol. Its IUPAC name is 6-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-benzimidazol-4-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(6-methyl-1H-indazol-7-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one.
| Compound Name | 6-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-benzimidazol-4-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(6-methyl-1H-indazol-7-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one |
|---|---|
| PubChem CID | 162183342 |
| Molecular Formula | C134H127N31O14 |
| Molecular Weight | 2395.69 g/mol |
| Exact Mass | 2394.02 |
| IUPAC Name | 6-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-benzimidazol-4-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(6-methyl-1H-indazol-7-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one |
| SMILES | C=CC(=O)N1CC(N2Cc3cccc(Nc4c(C)ccc5[nH]ncc45)c3C2=O)C1.C=CC(=O)N1CC(N2Cc3cnc(Nc4c(C)ccc5cn[nH]c45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3cnc(Nc4cc(O)cc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3cncc(Nc4c(C)ccc5[nH]cnc45)c3C2=O)C1.C=CC(=O)N1CCC(N2Cc3cncc(Nc4c(C)ccc5[nH]ncc45)c3C2=O)C1.C=CC(=O)N1CCCC(N2Cc3cncc(Nc4cc(O)cc5ccccc45)c3C2=O)C1 |
| InChI | InChI=1S/C25H24N4O3.C23H20N4O3.C22H22N6O2.C22H21N5O2.2C21H20N6O2/c1-2-23(31)28-9-5-7-18(15-28)29-14-17-12-26-13-22(24(17)25(29)32)27-21-11-19(30)10-16-6-3-4-8-20(16)21;1-2-22(29)26-12-16(13-26)27-11-15-10-24-21(9-19(15)23(27)30)25-20-8-17(28)7-14-5-3-4-6-18(14)20;1-3-19(29)27-7-6-15(12-27)28-11-14-8-23-10-18(20(14)22(28)30)25-21-13(2)4-5-17-16(21)9-24-26-17;1-3-19(28)26-11-15(12-26)27-10-14-5-4-6-18(20(14)22(27)29)24-21-13(2)7-8-17-16(21)9-23-25-17;1-3-17(28)26-9-14(10-26)27-8-13-6-22-7-16(18(13)21(27)29)25-19-12(2)4-5-15-20(19)24-11-23-15;1-3-18(28)26-10-15(11-26)27-9-14-7-22-17(6-16(14)21(27)29)24-19-12(2)4-5-13-8-23-25-20(13)19/h2-4,6,8,10-13,18,27,30H,1,5,7,9,14-15H2;2-10,16,28H,1,11-13H2,(H,24,25);3-5,8-10,15,25H,1,6-7,11-12H2,2H3,(H,24,26);3-9,15,24H,1,10-12H2,2H3,(H,23,25);3-7,11,14,25H,1,8-10H2,2H3,(H,23,24);3-8,15H,1,9-11H2,2H3,(H,22,24)(H,23,25) |
| InChIKey | ZPIIQIPEOAYSTF-UHFFFAOYSA-N |
| XLogP | 17.30 |
| TPSA | 535.53 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 179 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2395.69 |
| LogP ≤ 5 | 17.30 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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