About methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate
methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 68679430) has the molecular formula C31H36FN3O6S
and a molecular weight of 597.71 g/mol. Its IUPAC name is methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate |
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| PubChem CID | 68679430 |
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| Molecular Formula | C31H36FN3O6S |
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| Molecular Weight | 597.71 g/mol |
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| Exact Mass | 597.23 |
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| IUPAC Name | methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate |
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| SMILES | COC(=O)C1c2ccc(OCCCN3CCN(C)CC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C31H36FN3O6S/c1-33-17-19-34(20-18-33)15-3-21-40-27-10-13-29-23(22-27)14-16-35(30(29)31(36)39-2)42(37,38)28-11-8-26(9-12-28)41-25-6-4-24(32)5-7-25/h4-13,22,30H,3,14-21H2,1-2H3 |
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| InChIKey | RNOYPXNTXLDUHD-UHFFFAOYSA-N |
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| XLogP | 4.10 |
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| TPSA | 88.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 597.71 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 68679430) is methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate is COC(=O)C1c2ccc(OCCCN3CCN(C)CC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is RNOYPXNTXLDUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O6S/c1-33-17-19-34(20-18-33)15-3-21-40-27-10-13-29-23(22-27)14-16-35(30(29)31(36)39-2)42(37,38)28-11-8-26(9-12-28)41-25-6-4-24(32)5-7-25/h4-13,22,30H,3,14-21H2,1-2H3.
What are the key properties of methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 68679430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).