TL;DR: (1E)-N-hydroxy-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-[4-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethanimine (CAS 858761-54-3) is a chemical compound with molecular formula C26H36N2O4 and molecular weight 440.26752 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(NE)-N-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-[4-(4-methylpent-3-enyl)cyclohexen-1-yl]ethylidene]hydroxylamine
Also Known As: (1E)-N-hydroxy-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-[4-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethanimine, (E)-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(4-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl)ethanone oxime, (NE)-N-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-[4-(4-methylpent-3-enyl)cyclohexen-1-yl]ethylidene]hydroxylamine
| Molecular Formula | C26H36N2O4 |
| Molecular Weight | 440.26752 g/mol |
| XLogP | 5.7 |
| Topological Polar Surface Area (TPSA) | 63.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 440.26752 Da |
| Heavy Atoms | 32 |
| Complexity | 729.0 |
| SMILES | CC(=CCCC1CCC(=CC1)/C(=N/O)/CC2C3=C(C4=C(C=C3CCN2C)OCO4)OC)C |
| InChIKey | PBRQQVMWXPODJH-SZXQPVLSSA-N |
The XLogP value of 5.7 indicates that (1E)-N-hydroxy-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-[4-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethanimine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.5 Ų falls within the moderate polarity range, balancing permeability and solubility for (1E)-N-hydroxy-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-[4-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethanimine. Following Lipinski's Rule of Five, (1E)-N-hydroxy-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-[4-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethanimine has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of (1E)-N-hydroxy-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-[4-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethanimine is 858761-54-3.
The molecular formula of (1E)-N-hydroxy-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-[4-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethanimine is C26H36N2O4.
The molecular weight of (1E)-N-hydroxy-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-[4-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethanimine is 440.26752 g/mol.
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