C111H122BCl3LiN17O16 — CID 158576874
lithium;2,4-dichloro-1,6-naphthyridine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]benzoate;1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;oxan-4-amine;4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide (PubChem CID 158576874) has the molecular formula C111H122BCl3LiN17O16 and a molecular weight of 2074.41 g/mol. Its IUPAC name is lithium;2,4-dichloro-1,6-naphthyridine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]benzoate;1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;oxan-4-amine;4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide.
| Compound Name | lithium;2,4-dichloro-1,6-naphthyridine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]benzoate;1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;oxan-4-amine;4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide |
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| PubChem CID | 158576874 |
| Molecular Formula | C111H122BCl3LiN17O16 |
| Molecular Weight | 2074.41 g/mol |
| Exact Mass | 2071.86 |
| IUPAC Name | lithium;2,4-dichloro-1,6-naphthyridine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]benzoate;1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;oxan-4-amine;4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide |
| SMILES | CN1CCC(CC(=O)c2ccc(-c3cc(NC4CCOCC4)c4cnccc4n3)cc2)CC1.CN1CCC(N)CC1.COC(=O)c1ccc(-c2cc(Cl)c3cnccc3n2)cc1.COC(=O)c1ccc(-c2cc(NC3CCOCC3)c3cnccc3n2)cc1.COC(=O)c1ccc(B(O)O)cc1.Clc1cc(Cl)c2cnccc2n1.NC1CCOCC1.O=C(O)c1ccc(-c2cc(NC3CCOCC3)c3cnccc3n2)cc1.[Li+].[OH-] |
| InChI | InChI=1S/C27H32N4O2.C21H21N3O3.C20H19N3O3.C16H11ClN2O2.C8H9BO4.C8H4Cl2N2.C6H14N2.C5H11NO.Li.H2O/c1-31-12-7-19(8-13-31)16-27(32)21-4-2-20(3-5-21)25-17-26(29-22-9-14-33-15-10-22)23-18-28-11-6-24(23)30-25;1-26-21(25)15-4-2-14(3-5-15)19-12-20(23-16-7-10-27-11-8-16)17-13-22-9-6-18(17)24-19;24-20(25)14-3-1-13(2-4-14)18-11-19(22-15-6-9-26-10-7-15)16-12-21-8-5-17(16)23-18;1-21-16(20)11-4-2-10(3-5-11)15-8-13(17)12-9-18-7-6-14(12)19-15;1-13-8(10)6-2-4-7(5-3-6)9(11)12;9-6-3-8(10)12-7-1-2-11-4-5(6)7;1-8-4-2-6(7)3-5-8;6-5-1-3-7-4-2-5;;/h2-6,11,17-19,22H,7-10,12-16H2,1H3,(H,29,30);2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,23,24);1-5,8,11-12,15H,6-7,9-10H2,(H,22,23)(H,24,25);2-9H,1H3;2-5,11-12H,1H3;1-4H;6H,2-5,7H2,1H3;5H,1-4,6H2;;1H2/q;;;;;;;;+1;/p-1 |
| InChIKey | HSTPXNXCKAAABF-UHFFFAOYSA-M |
| XLogP | 14.88 |
| TPSA | 464.16 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 149 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2074.41 |
| LogP ≤ 5 | 14.88 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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