About [(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate
[(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate (PubChem CID 11814565) has the molecular formula C38H33N5O6S2
and a molecular weight of 719.85 g/mol. Its IUPAC name is [(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate.
Molecular Properties
| Compound Name | [(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate |
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| PubChem CID | 11814565 |
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| Molecular Formula | C38H33N5O6S2 |
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| Molecular Weight | 719.85 g/mol |
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| Exact Mass | 719.19 |
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| IUPAC Name | [(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate |
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| SMILES | O=C([C@@H]1Cc2ccc(OS(=O)(=O)c3cccc4cccnc34)cc2CN1S(=O)(=O)c1cccc2cccnc12)N1CCN(c2ccccc2)CC1 |
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| InChI | InChI=1S/C38H33N5O6S2/c44-38(42-22-20-41(21-23-42)31-12-2-1-3-13-31)33-25-29-16-17-32(49-51(47,48)35-15-5-9-28-11-7-19-40-37(28)35)24-30(29)26-43(33)50(45,46)34-14-4-8-27-10-6-18-39-36(27)34/h1-19,24,33H,20-23,25-26H2/t33-/m0/s1 |
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| InChIKey | MTRHNPOZJUIUCD-XIFFEERXSA-N |
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| XLogP | 5.02 |
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| TPSA | 130.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 719.85 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate?
The IUPAC name of [(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate (CID 11814565) is [(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate.
What is the SMILES notation for [(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate?
The canonical SMILES for [(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate is O=C([C@@H]1Cc2ccc(OS(=O)(=O)c3cccc4cccnc34)cc2CN1S(=O)(=O)c1cccc2cccnc12)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate?
The InChIKey is MTRHNPOZJUIUCD-XIFFEERXSA-N. The full InChI is InChI=1S/C38H33N5O6S2/c44-38(42-22-20-41(21-23-42)31-12-2-1-3-13-31)33-25-29-16-17-32(49-51(47,48)35-15-5-9-28-11-7-19-40-37(28)35)24-30(29)26-43(33)50(45,46)34-14-4-8-27-10-6-18-39-36(27)34/h1-19,24,33H,20-23,25-26H2/t33-/m0/s1.
What are the key properties of [(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate?
[(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate has a molecular weight of 719.85 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-phenylpiperazine-1-carbonyl)-2-quinolin-8-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl] quinoline-8-sulfonate is sourced from PubChem (CID 11814565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).