TL;DR: 8-(4-Chlorobenzoyl)-11a,11b-dihydro-10-(2-methyl-4-nitrophenyl)-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione (CAS 1212381-18-4) is a chemical compound with molecular formula C28H20ClN3O5 and molecular weight 513.10913 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
11-(4-chlorobenzoyl)-14-(2-methyl-4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
Also Known As: 8-(4-Chlorobenzoyl)-11a,11b-dihydro-10-(2-methyl-4-nitrophenyl)-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione, 8-(4-Chlorobenzoyl)-11a,11b-dihydro-10-(2-methyl-4-nitrophenyl)-8H-pyrrolo[3a(2),4a(2):3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione
| Molecular Formula | C28H20ClN3O5 |
| Molecular Weight | 513.10913 g/mol |
| XLogP | 4.7 |
| Topological Polar Surface Area (TPSA) | 104.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 513.10913 Da |
| Heavy Atoms | 37 |
| Complexity | 1000.0 |
| SMILES | CC1=C(C=CC(=C1)[N+](=O)[O-])N2C(=O)C3C(C2=O)C(N4C3C5=CC=CC=C5C=C4)C(=O)C6=CC=C(C=C6)Cl |
| InChIKey | KJJSEYOOWMMQIN-UHFFFAOYSA-N |
The XLogP value of 4.7 indicates that 8-(4-Chlorobenzoyl)-11a,11b-dihydro-10-(2-methyl-4-nitrophenyl)-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(4-Chlorobenzoyl)-11a,11b-dihydro-10-(2-methyl-4-nitrophenyl)-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione. Following Lipinski's Rule of Five, 8-(4-Chlorobenzoyl)-11a,11b-dihydro-10-(2-methyl-4-nitrophenyl)-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 8-(4-Chlorobenzoyl)-11a,11b-dihydro-10-(2-methyl-4-nitrophenyl)-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione is 1212381-18-4.
The molecular formula of 8-(4-Chlorobenzoyl)-11a,11b-dihydro-10-(2-methyl-4-nitrophenyl)-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione is C28H20ClN3O5.
The molecular weight of 8-(4-Chlorobenzoyl)-11a,11b-dihydro-10-(2-methyl-4-nitrophenyl)-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione is 513.10913 g/mol.
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