C225H224Cl3F3N34O12S4 — CID 172951228
1-amino-7-methylisoquinoline-6-carboxamide;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;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;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;6-methyl-7-methylsulfonylnaphthalen-1-amine;2-methyl-3-methylsulfonylnaphthalene;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboximidamide;3-methylnaphthalene-2-sulfonamide;7-methylquinazolin-4-amine (PubChem CID 172951228) has the molecular formula C225H224Cl3F3N34O12S4 and a molecular weight of 3888.11 g/mol. Its IUPAC name is 1-amino-7-methylisoquinoline-6-carboxamide;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;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;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;6-methyl-7-methylsulfonylnaphthalen-1-amine;2-methyl-3-methylsulfonylnaphthalene;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboximidamide;3-methylnaphthalene-2-sulfonamide;7-methylquinazolin-4-amine.
| Compound Name | 1-amino-7-methylisoquinoline-6-carboxamide;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;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;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;6-methyl-7-methylsulfonylnaphthalen-1-amine;2-methyl-3-methylsulfonylnaphthalene;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboximidamide;3-methylnaphthalene-2-sulfonamide;7-methylquinazolin-4-amine |
|---|---|
| PubChem CID | 172951228 |
| Molecular Formula | C225H224Cl3F3N34O12S4 |
| Molecular Weight | 3888.11 g/mol |
| Exact Mass | 3883.59 |
| IUPAC Name | 1-amino-7-methylisoquinoline-6-carboxamide;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;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;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;6-methyl-7-methylsulfonylnaphthalen-1-amine;2-methyl-3-methylsulfonylnaphthalene;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboximidamide;3-methylnaphthalene-2-sulfonamide;7-methylquinazolin-4-amine |
| SMILES | Cc1cc2c(N)cccc2cc1C(N)=O.Cc1cc2c(N)cccc2cc1CN.Cc1cc2c(N)cccc2cc1Cl.Cc1cc2c(N)cccc2cc1F.Cc1cc2c(N)nccc2cc1C(N)=O.Cc1cc2c(N)nccc2cc1CN.Cc1cc2c(N)nccc2cc1Cl.Cc1cc2c(N)nccc2cc1F.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.Cc1cc2ccccc2cc1/C(N)=N\O.Cc1cc2ccccc2cc1C#N.Cc1cc2ccccc2cc1S(C)(=O)=O.Cc1cc2ccccc2cc1S(N)(=O)=O.Cc1ccc2c(N)ncnc2c1.[H]/N=C(\N)c1cc2ccccc2cc1C |
| InChI | InChI=1S/3C12H12N2O.2C12H14N2.C12H12N2.C12H13NO2S.C12H9N.C12H12O2S.2C11H10ClN.2C11H10FN.C11H11N3O.C11H13N3.C11H12N2O2S.C11H11NO2S.C10H9ClN2.C10H9FN2.C9H9N3/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;1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)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;1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)14;1-8-6-9-4-3-5-11(13)10(9)7-12(8)16(2,14)15;1-9-6-10-4-2-3-5-11(10)7-12(9)8-13;1-9-7-10-5-3-4-6-11(10)8-12(9)15(2,13)14;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;1-7-5-8-3-2-4-10(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;1-6-2-3-7-8(4-6)11-5-12-9(7)10/h2*2-6H,13H2,1H3,(H2,14,15);2-7,15H,1H3,(H2,13,14);2*2-6H,7,13-14H2,1H3;2-7H,1H3,(H3,13,14);3-7H,13H2,1-2H3;2-7H,1H3;3-8H,1-2H3;4*2-6H,13H2,1H3;2-5H,1H3,(H2,12,14)(H2,13,15);2-5H,6,12H2,1H3,(H2,13,14);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,(H2,10,11,12) |
| InChIKey | MYYUJASVTABILI-UHFFFAOYSA-N |
| XLogP | 45.47 |
| TPSA | 995.84 Ų |
| H-Bond Donors | 27 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 281 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3888.11 |
| LogP ≤ 5 | 45.47 |
| H-Bond Donors ≤ 5 | 27 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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