C190H194Cl2F3N37O11S4 — CID 157078920
1-amino-7-methylisoquinoline-6-carboxamide;1-amino-7-methylisoquinoline-6-sulfonamide;6-(aminomethyl)-7-methylisoquinolin-1-amine;6-(aminomethyl)-7-methylnaphthalen-1-amine;5-amino-3-methylnaphthalene-2-carboxamide;5-amino-3-methylnaphthalene-2-sulfonamide;6-chloro-7-methylisoquinolin-1-amine;6-chloro-7-methylnaphthalen-1-amine;6-fluoro-7-methylisoquinolin-1-amine;6-fluoro-7-methylnaphthalen-1-amine;7-fluoro-6-methylnaphthalen-1-amine;7-methyl-1H-2,3-benzoxazin-4-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;7-methyl-6-methylsulfonylisoquinolin-1-amine;7-methyl-6-methylsulfonylnaphthalen-1-amine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine (PubChem CID 157078920) has the molecular formula C190H194Cl2F3N37O11S4 and a molecular weight of 3428.06 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;5-amino-3-methylnaphthalene-2-carboxamide;5-amino-3-methylnaphthalene-2-sulfonamide;6-chloro-7-methylisoquinolin-1-amine;6-chloro-7-methylnaphthalen-1-amine;6-fluoro-7-methylisoquinolin-1-amine;6-fluoro-7-methylnaphthalen-1-amine;7-fluoro-6-methylnaphthalen-1-amine;7-methyl-1H-2,3-benzoxazin-4-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;7-methyl-6-methylsulfonylisoquinolin-1-amine;7-methyl-6-methylsulfonylnaphthalen-1-amine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine.
| 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;5-amino-3-methylnaphthalene-2-carboxamide;5-amino-3-methylnaphthalene-2-sulfonamide;6-chloro-7-methylisoquinolin-1-amine;6-chloro-7-methylnaphthalen-1-amine;6-fluoro-7-methylisoquinolin-1-amine;6-fluoro-7-methylnaphthalen-1-amine;7-fluoro-6-methylnaphthalen-1-amine;7-methyl-1H-2,3-benzoxazin-4-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;7-methyl-6-methylsulfonylisoquinolin-1-amine;7-methyl-6-methylsulfonylnaphthalen-1-amine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine |
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| PubChem CID | 157078920 |
| Molecular Formula | C190H194Cl2F3N37O11S4 |
| Molecular Weight | 3428.06 g/mol |
| Exact Mass | 3424.40 |
| 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;5-amino-3-methylnaphthalene-2-carboxamide;5-amino-3-methylnaphthalene-2-sulfonamide;6-chloro-7-methylisoquinolin-1-amine;6-chloro-7-methylnaphthalen-1-amine;6-fluoro-7-methylisoquinolin-1-amine;6-fluoro-7-methylnaphthalen-1-amine;7-fluoro-6-methylnaphthalen-1-amine;7-methyl-1H-2,3-benzoxazin-4-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;7-methyl-6-methylsulfonylisoquinolin-1-amine;7-methyl-6-methylsulfonylnaphthalen-1-amine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine |
| 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)c2cc1F.Cc1ccc2c(N)nccc2c1.Cc1ccc2c(N)ncnc2c1.Cc1ccc2c(c1)CON=C2N.Cc1ccc2ccnc(N)c2c1.Cc1ccc2ncnc(N)c2c1 |
| InChI | InChI=1S/C12H12N2O.C12H14N2.C12H13NO2S.C11H10ClN.2C11H10FN.C11H11N3O.C11H13N3.2C11H12N2O2S.C10H9ClN2.C10H9FN2.C10H11N3O2S.2C10H10N2.2C9H9N3.C9H10N2O/c1-7-5-10-8(3-2-4-11(10)13)6-9(7)12(14)15;1-8-5-11-9(6-10(8)7-13)3-2-4-12(11)14;1-8-6-10-9(4-3-5-11(10)13)7-12(8)16(2,14)15;2*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;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;1-7-2-3-9-8(6-7)4-5-12-10(9)11;1-7-2-3-8-4-5-12-10(11)9(8)6-7;1-6-2-3-8-7(4-6)9(10)12-5-11-8;1-6-2-3-7-8(4-6)11-5-12-9(7)10;1-6-2-3-8-7(4-6)5-12-11-9(8)10/h2-6H,13H2,1H3,(H2,14,15);2-6H,7,13-14H2,1H3;3-7H,13H2,1-2H3;3*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);2-6H,12H2,1H3,(H2,13,14,15);2*2-5H,1H3,(H2,12,13);2-5H,1H3,(H2,11,13)(H2,12,14,15);2*2-6H,1H3,(H2,11,12);2*2-5H,1H3,(H2,10,11,12);2-4H,5H2,1H3,(H2,10,11) |
| InChIKey | ADHKOXLSLHBJIY-UHFFFAOYSA-N |
| XLogP | 35.24 |
| TPSA | 971.45 Ų |
| H-Bond Donors | 24 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 247 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3428.06 |
| LogP ≤ 5 | 35.24 |
| H-Bond Donors ≤ 5 | 24 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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