C135H148BCl5N34O25 — CID 159628012
tert-butyl N-[6-chloro-3-nitro-2-(2-quinolin-6-ylethyl)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-3-nitro-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-[6-(1-methylpyrazol-4-yl)-3-nitro-2-(2-quinolin-6-ylethyl)-4-pyridinyl]carbamate);2,6-dichloro-3-nitropyridin-4-amine;5-(1-methylpyrazol-4-yl)-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;quinolin-6-ylmethanamine (PubChem CID 159628012) has the molecular formula C135H148BCl5N34O25 and a molecular weight of 2834.96 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-3-nitro-2-(2-quinolin-6-ylethyl)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-3-nitro-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-[6-(1-methylpyrazol-4-yl)-3-nitro-2-(2-quinolin-6-ylethyl)-4-pyridinyl]carbamate);2,6-dichloro-3-nitropyridin-4-amine;5-(1-methylpyrazol-4-yl)-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;quinolin-6-ylmethanamine.
| Compound Name | tert-butyl N-[6-chloro-3-nitro-2-(2-quinolin-6-ylethyl)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-3-nitro-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-[6-(1-methylpyrazol-4-yl)-3-nitro-2-(2-quinolin-6-ylethyl)-4-pyridinyl]carbamate);2,6-dichloro-3-nitropyridin-4-amine;5-(1-methylpyrazol-4-yl)-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;quinolin-6-ylmethanamine |
|---|---|
| PubChem CID | 159628012 |
| Molecular Formula | C135H148BCl5N34O25 |
| Molecular Weight | 2834.96 g/mol |
| Exact Mass | 2830.99 |
| IUPAC Name | tert-butyl N-[6-chloro-3-nitro-2-(2-quinolin-6-ylethyl)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-3-nitro-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-[6-(1-methylpyrazol-4-yl)-3-nitro-2-(2-quinolin-6-ylethyl)-4-pyridinyl]carbamate);2,6-dichloro-3-nitropyridin-4-amine;5-(1-methylpyrazol-4-yl)-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;quinolin-6-ylmethanamine |
| SMILES | CC(C)(C)OC(=O)Nc1cc(Cl)nc(CCc2ccc3ncccc3c2)c1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-].CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cn1cc(-c2cc(N)c3nnn(Cc4ccc5ncccc5c4)c3n2)cn1.Cn1cc(-c2cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])c(CCc3ccc4ncccc4c3)n2)cn1.Cn1cc(-c2cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])c(CCc3ccc4ncccc4c3)n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NCc1ccc2ncccc2c1.Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] |
| InChI | InChI=1S/2C25H26N6O4.C21H21ClN4O4.C19H16N8.C10H17BN2O2.C10H11Cl2N3O4.C10H10N2.C10H18O5.C5H3Cl2N3O2/c2*1-25(2,3)35-24(32)29-22-13-21(18-14-27-30(4)15-18)28-20(23(22)31(33)34)10-8-16-7-9-19-17(12-16)6-5-11-26-19;1-21(2,3)30-20(27)25-17-12-18(22)24-16(19(17)26(28)29)9-7-13-6-8-15-14(11-13)5-4-10-23-15;1-26-11-14(9-22-26)17-8-15(20)18-19(23-17)27(25-24-18)10-12-4-5-16-13(7-12)3-2-6-21-16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-10(2,3)19-9(16)13-5-4-6(11)14-8(12)7(5)15(17)18;11-7-8-3-4-10-9(6-8)2-1-5-12-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;6-3-1-2(8)4(10(11)12)5(7)9-3/h2*5-7,9,11-15H,8,10H2,1-4H3,(H,28,29,32);4-6,8,10-12H,7,9H2,1-3H3,(H,24,25,27);2-9,11H,10H2,1H3,(H2,20,23);6-7H,1-5H3;4H,1-3H3,(H,13,14,16);1-6H,7,11H2;1-6H3;1H,(H2,8,9) |
| InChIKey | MOTFUOJRLBYSBT-UHFFFAOYSA-N |
| XLogP | 28.68 |
| TPSA | 771.15 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 200 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2834.96 |
| LogP ≤ 5 | 28.68 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
|---|