C212H218Cl3F3N34O17S7 — CID 157434005
1-amino-7-methylisoquinoline-6-carboxamide;1-amino-7-methylisoquinoline-6-sulfonamide;6-(aminomethyl)-7-methylisoquinolin-1-amine;6-(aminomethyl)-7-methylnaphthalen-1-amine;7-(aminomethyl)-6-methylnaphthalen-1-amine;5-amino-3-methylnaphthalene-2-carboxamide;8-amino-3-methylnaphthalene-2-carboxamide;5-amino-3-methylnaphthalene-2-sulfonamide;8-amino-3-methylnaphthalene-2-sulfonamide;6-chloro-7-methylisoquinolin-1-amine;6-chloro-7-methylnaphthalen-1-amine;7-chloro-6-methylnaphthalen-1-amine;6-fluoro-7-methylisoquinolin-1-amine;6-fluoro-7-methylnaphthalen-1-amine;7-fluoro-6-methylnaphthalen-1-amine;7-methyl-6-methylsulfonylisoquinolin-1-amine;6-methyl-7-methylsulfonylnaphthalen-1-amine;7-methyl-6-methylsulfonylnaphthalen-1-amine;3-methylnaphthalene-2-sulfonamide (PubChem CID 157434005) has the molecular formula C212H218Cl3F3N34O17S7 and a molecular weight of 3902.12 g/mol. Its IUPAC name is 1-amino-7-methylisoquinoline-6-carboxamide;1-amino-7-methylisoquinoline-6-sulfonamide;6-(aminomethyl)-7-methylisoquinolin-1-amine;6-(aminomethyl)-7-methylnaphthalen-1-amine;7-(aminomethyl)-6-methylnaphthalen-1-amine;5-amino-3-methylnaphthalene-2-carboxamide;8-amino-3-methylnaphthalene-2-carboxamide;5-amino-3-methylnaphthalene-2-sulfonamide;8-amino-3-methylnaphthalene-2-sulfonamide;6-chloro-7-methylisoquinolin-1-amine;6-chloro-7-methylnaphthalen-1-amine;7-chloro-6-methylnaphthalen-1-amine;6-fluoro-7-methylisoquinolin-1-amine;6-fluoro-7-methylnaphthalen-1-amine;7-fluoro-6-methylnaphthalen-1-amine;7-methyl-6-methylsulfonylisoquinolin-1-amine;6-methyl-7-methylsulfonylnaphthalen-1-amine;7-methyl-6-methylsulfonylnaphthalen-1-amine;3-methylnaphthalene-2-sulfonamide.
| Compound Name | 1-amino-7-methylisoquinoline-6-carboxamide;1-amino-7-methylisoquinoline-6-sulfonamide;6-(aminomethyl)-7-methylisoquinolin-1-amine;6-(aminomethyl)-7-methylnaphthalen-1-amine;7-(aminomethyl)-6-methylnaphthalen-1-amine;5-amino-3-methylnaphthalene-2-carboxamide;8-amino-3-methylnaphthalene-2-carboxamide;5-amino-3-methylnaphthalene-2-sulfonamide;8-amino-3-methylnaphthalene-2-sulfonamide;6-chloro-7-methylisoquinolin-1-amine;6-chloro-7-methylnaphthalen-1-amine;7-chloro-6-methylnaphthalen-1-amine;6-fluoro-7-methylisoquinolin-1-amine;6-fluoro-7-methylnaphthalen-1-amine;7-fluoro-6-methylnaphthalen-1-amine;7-methyl-6-methylsulfonylisoquinolin-1-amine;6-methyl-7-methylsulfonylnaphthalen-1-amine;7-methyl-6-methylsulfonylnaphthalen-1-amine;3-methylnaphthalene-2-sulfonamide |
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| PubChem CID | 157434005 |
| Molecular Formula | C212H218Cl3F3N34O17S7 |
| Molecular Weight | 3902.12 g/mol |
| Exact Mass | 3897.43 |
| IUPAC Name | 1-amino-7-methylisoquinoline-6-carboxamide;1-amino-7-methylisoquinoline-6-sulfonamide;6-(aminomethyl)-7-methylisoquinolin-1-amine;6-(aminomethyl)-7-methylnaphthalen-1-amine;7-(aminomethyl)-6-methylnaphthalen-1-amine;5-amino-3-methylnaphthalene-2-carboxamide;8-amino-3-methylnaphthalene-2-carboxamide;5-amino-3-methylnaphthalene-2-sulfonamide;8-amino-3-methylnaphthalene-2-sulfonamide;6-chloro-7-methylisoquinolin-1-amine;6-chloro-7-methylnaphthalen-1-amine;7-chloro-6-methylnaphthalen-1-amine;6-fluoro-7-methylisoquinolin-1-amine;6-fluoro-7-methylnaphthalen-1-amine;7-fluoro-6-methylnaphthalen-1-amine;7-methyl-6-methylsulfonylisoquinolin-1-amine;6-methyl-7-methylsulfonylnaphthalen-1-amine;7-methyl-6-methylsulfonylnaphthalen-1-amine;3-methylnaphthalene-2-sulfonamide |
| SMILES | Cc1cc2c(N)cccc2cc1C(N)=O.Cc1cc2c(N)cccc2cc1CN.Cc1cc2c(N)cccc2cc1Cl.Cc1cc2c(N)cccc2cc1F.Cc1cc2c(N)cccc2cc1S(C)(=O)=O.Cc1cc2c(N)cccc2cc1S(N)(=O)=O.Cc1cc2c(N)nccc2cc1C(N)=O.Cc1cc2c(N)nccc2cc1CN.Cc1cc2c(N)nccc2cc1Cl.Cc1cc2c(N)nccc2cc1F.Cc1cc2c(N)nccc2cc1S(C)(=O)=O.Cc1cc2c(N)nccc2cc1S(N)(=O)=O.Cc1cc2cccc(N)c2cc1C(N)=O.Cc1cc2cccc(N)c2cc1CN.Cc1cc2cccc(N)c2cc1Cl.Cc1cc2cccc(N)c2cc1F.Cc1cc2cccc(N)c2cc1S(C)(=O)=O.Cc1cc2cccc(N)c2cc1S(N)(=O)=O.Cc1cc2ccccc2cc1S(N)(=O)=O |
| InChI | InChI=1S/2C12H12N2O.2C12H14N2.2C12H13NO2S.2C11H10ClN.2C11H10FN.C11H11N3O.C11H13N3.3C11H12N2O2S.C11H11NO2S.C10H9ClN2.C10H9FN2.C10H11N3O2S/c1-7-5-10-8(3-2-4-11(10)13)6-9(7)12(14)15;1-7-5-8-3-2-4-11(13)10(8)6-9(7)12(14)15;1-8-5-11-9(6-10(8)7-13)3-2-4-12(11)14;1-8-5-9-3-2-4-12(14)11(9)6-10(8)7-13;1-8-6-10-9(4-3-5-11(10)13)7-12(8)16(2,14)15;1-8-6-9-4-3-5-11(13)10(9)7-12(8)16(2,14)15;1-7-5-9-8(6-10(7)12)3-2-4-11(9)13;1-7-5-8-3-2-4-11(13)9(8)6-10(7)12;1-7-5-9-8(6-10(7)12)3-2-4-11(9)13;1-7-5-8-3-2-4-11(13)9(8)6-10(7)12;1-6-4-9-7(2-3-14-10(9)12)5-8(6)11(13)15;1-7-4-10-8(5-9(7)6-12)2-3-14-11(10)13;1-7-5-9-8(3-4-13-11(9)12)6-10(7)16(2,14)15;1-7-5-9-8(3-2-4-10(9)12)6-11(7)16(13,14)15;1-7-5-8-3-2-4-10(12)9(8)6-11(7)16(13,14)15;1-8-6-9-4-2-3-5-10(9)7-11(8)15(12,13)14;2*1-6-4-8-7(5-9(6)11)2-3-13-10(8)12;1-6-4-8-7(2-3-13-10(8)11)5-9(6)16(12,14)15/h2*2-6H,13H2,1H3,(H2,14,15);2*2-6H,7,13-14H2,1H3;2*3-7H,13H2,1-2H3;4*2-6H,13H2,1H3;2-5H,1H3,(H2,12,14)(H2,13,15);2-5H,6,12H2,1H3,(H2,13,14);3-6H,1-2H3,(H2,12,13);2*2-6H,12H2,1H3,(H2,13,14,15);2-7H,1H3,(H2,12,13,14);2*2-5H,1H3,(H2,12,13);2-5H,1H3,(H2,11,13)(H2,12,14,15) |
| InChIKey | BQWLOJRELREKDS-UHFFFAOYSA-N |
| XLogP | 39.52 |
| TPSA | 1096.09 Ų |
| H-Bond Donors | 28 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 276 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3902.12 |
| LogP ≤ 5 | 39.52 |
| H-Bond Donors ≤ 5 | 28 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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