TL;DR: 1'-(3,5-dimethoxybenzyl)-2,4-dimethyl-8-nitro-2,4,4a,6-tetrahydro-1H,1'H-spiro[[1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione (CAS 1024437-48-6) is a chemical compound with molecular formula C26H28N4O8 and molecular weight 524.19073 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-[(3,5-dimethoxyphenyl)methyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
Also Known As: 1'-(3,5-dimethoxybenzyl)-2,4-dimethyl-8-nitro-2,4,4a,6-tetrahydro-1H,1'H-spiro[[1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione, 1-[(3,5-dimethoxyphenyl)methyl]-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione, 3'-(3,5-dimethoxybenzyl)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione
| Molecular Formula | C26H28N4O8 |
| Molecular Weight | 524.19073 g/mol |
| XLogP | 2.6 |
| Topological Polar Surface Area (TPSA) | 143.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 524.19073 Da |
| Heavy Atoms | 38 |
| Complexity | 961.0 |
| SMILES | CC1CN2C(C(O1)C)C3(CC4=C2C=CC(=C4)[N+](=O)[O-])C(=O)NC(=O)N(C3=O)CC5=CC(=CC(=C5)OC)OC |
| InChIKey | CVQFWTGDVCKCAV-UHFFFAOYSA-N |
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1'-(3,5-dimethoxybenzyl)-2,4-dimethyl-8-nitro-2,4,4a,6-tetrahydro-1H,1'H-spiro[[1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione. The TPSA of 143.0 Ų indicates high polarity, suggesting 1'-(3,5-dimethoxybenzyl)-2,4-dimethyl-8-nitro-2,4,4a,6-tetrahydro-1H,1'H-spiro[[1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1'-(3,5-dimethoxybenzyl)-2,4-dimethyl-8-nitro-2,4,4a,6-tetrahydro-1H,1'H-spiro[[1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 1'-(3,5-dimethoxybenzyl)-2,4-dimethyl-8-nitro-2,4,4a,6-tetrahydro-1H,1'H-spiro[[1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione is 1024437-48-6.
The molecular formula of 1'-(3,5-dimethoxybenzyl)-2,4-dimethyl-8-nitro-2,4,4a,6-tetrahydro-1H,1'H-spiro[[1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione is C26H28N4O8.
The molecular weight of 1'-(3,5-dimethoxybenzyl)-2,4-dimethyl-8-nitro-2,4,4a,6-tetrahydro-1H,1'H-spiro[[1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione is 524.19073 g/mol.
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