TL;DR: 2-((2-(2-(8-methoxy-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2(9bH)-yl)-2-oxoethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)isoindoline-1,3-dione (CAS 1005034-92-3) is a chemical compound with molecular formula C32H32N4O4 and molecular weight 536.2424 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[[2-[2-(8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
Also Known As: 2-((2-(2-(8-methoxy-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2(9bH)-yl)-2-oxoethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)isoindoline-1,3-dione, 2-({2-[2-(8-methoxy-1,3,4,4a,5,9b-hexahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)-1H-isoindole-1,3(2H)-dione, 2-[[2-[2-(8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
| Molecular Formula | C32H32N4O4 |
| Molecular Weight | 536.2424 g/mol |
| XLogP | 3.7 |
| Topological Polar Surface Area (TPSA) | 82.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 536.2424 Da |
| Heavy Atoms | 40 |
| Complexity | 966.0 |
| SMILES | COC1=CC2=C(C=C1)NC3C2CN(CC3)C(=O)CN4CCC5=CC=CC=C5C4CN6C(=O)C7=CC=CC=C7C6=O |
| InChIKey | RQHUJPUEXQLHJP-UHFFFAOYSA-N |
The XLogP value of 3.7 indicates that 2-((2-(2-(8-methoxy-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2(9bH)-yl)-2-oxoethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)isoindoline-1,3-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 82.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((2-(2-(8-methoxy-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2(9bH)-yl)-2-oxoethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)isoindoline-1,3-dione. Following Lipinski's Rule of Five, 2-((2-(2-(8-methoxy-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2(9bH)-yl)-2-oxoethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)isoindoline-1,3-dione has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 2-((2-(2-(8-methoxy-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2(9bH)-yl)-2-oxoethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)isoindoline-1,3-dione is 1005034-92-3.
The molecular formula of 2-((2-(2-(8-methoxy-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2(9bH)-yl)-2-oxoethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)isoindoline-1,3-dione is C32H32N4O4.
The molecular weight of 2-((2-(2-(8-methoxy-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2(9bH)-yl)-2-oxoethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)isoindoline-1,3-dione is 536.2424 g/mol.
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