About 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one
7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 67389837) has the molecular formula C32H37ClN2O3S
and a molecular weight of 565.18 g/mol. Its IUPAC name is 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one.
Molecular Properties
| Compound Name | 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one |
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| PubChem CID | 67389837 |
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| Molecular Formula | C32H37ClN2O3S |
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| Molecular Weight | 565.18 g/mol |
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| Exact Mass | 564.22 |
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| IUPAC Name | 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one |
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| SMILES | CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCSCC3)cc1)C2c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C32H37ClN2O3S/c1-5-21(2)38-30-20-28-25(18-29(30)37-4)19-31(36)35(32(28)24-6-10-26(33)11-7-24)27-12-8-23(9-13-27)22(3)34-14-16-39-17-15-34/h6-13,18,20-22,32H,5,14-17,19H2,1-4H3 |
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| InChIKey | SRGSBORUYIIAQG-UHFFFAOYSA-N |
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| XLogP | 7.31 |
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| TPSA | 42.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.18 |
| LogP ≤ 5 | 7.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one (CID 67389837) is 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCSCC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is SRGSBORUYIIAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN2O3S/c1-5-21(2)38-30-20-28-25(18-29(30)37-4)19-31(36)35(32(28)24-6-10-26(33)11-7-24)27-12-8-23(9-13-27)22(3)34-14-16-39-17-15-34/h6-13,18,20-22,32H,5,14-17,19H2,1-4H3.
What are the key properties of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one?
7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 565.18 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67389837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).