About tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate
tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate (PubChem CID 131733310) has the molecular formula C28H36N2O6S
and a molecular weight of 528.67 g/mol. Its IUPAC name is tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate.
Molecular Properties
| Compound Name | tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate |
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| PubChem CID | 131733310 |
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| Molecular Formula | C28H36N2O6S |
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| Molecular Weight | 528.67 g/mol |
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| Exact Mass | 528.23 |
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| IUPAC Name | tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate |
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| SMILES | Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2CC(C(=O)OC(C)(C)C)C(=O)N2CCOCC2)cc1 |
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| InChI | InChI=1S/C28H36N2O6S/c1-20-9-11-24(12-10-20)37(33,34)30-19-22-8-6-5-7-21(22)17-23(30)18-25(27(32)36-28(2,3)4)26(31)29-13-15-35-16-14-29/h5-12,23,25H,13-19H2,1-4H3/t23-,25?/m0/s1 |
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| InChIKey | JVXDVBOJSOXNSA-LFQPHHBNSA-N |
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| XLogP | 3.32 |
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| TPSA | 93.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.67 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate?
The IUPAC name of tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate (CID 131733310) is tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2CC(C(=O)OC(C)(C)C)C(=O)N2CCOCC2)cc1.
What is the InChIKey of tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate?
The InChIKey is JVXDVBOJSOXNSA-LFQPHHBNSA-N. The full InChI is InChI=1S/C28H36N2O6S/c1-20-9-11-24(12-10-20)37(33,34)30-19-22-8-6-5-7-21(22)17-23(30)18-25(27(32)36-28(2,3)4)26(31)29-13-15-35-16-14-29/h5-12,23,25H,13-19H2,1-4H3/t23-,25?/m0/s1.
What are the key properties of tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate?
tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate has a molecular weight of 528.67 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-morpholin-4-yl-3-oxopropanoate is sourced from PubChem (CID 131733310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).