About 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 67391747) has the molecular formula C33H34ClN3O3
and a molecular weight of 556.11 g/mol. Its IUPAC name is 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one.
Molecular Properties
| Compound Name | 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one |
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| PubChem CID | 67391747 |
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| Molecular Formula | C33H34ClN3O3 |
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| Molecular Weight | 556.11 g/mol |
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| Exact Mass | 555.23 |
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| IUPAC Name | 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one |
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| SMILES | CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cccnc3)cc1)C2c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)24-8-10-26(34)11-9-24)28-14-12-27(13-15-28)36(3)21-23-7-6-16-35-20-23/h6-17,19-20,22,33H,5,18,21H2,1-4H3 |
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| InChIKey | KGABRCQQSZHECR-UHFFFAOYSA-N |
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| XLogP | 7.24 |
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| TPSA | 54.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.11 |
| LogP ≤ 5 | 7.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 67391747) is 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cccnc3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is KGABRCQQSZHECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)24-8-10-26(34)11-9-24)28-14-12-27(13-15-28)36(3)21-23-7-6-16-35-20-23/h6-17,19-20,22,33H,5,18,21H2,1-4H3.
What are the key properties of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?
7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 556.11 g/mol, XLogP of 7.24, 9 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-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67391747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).