About 4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one
4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one (PubChem CID 118455044) has the molecular formula C38H45N5O3
and a molecular weight of 619.81 g/mol. Its IUPAC name is 4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one |
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| PubChem CID | 118455044 |
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| Molecular Formula | C38H45N5O3 |
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| Molecular Weight | 619.81 g/mol |
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| Exact Mass | 619.35 |
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| IUPAC Name | 4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one |
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| SMILES | CC1CC(=O)N(Cc2cc3cnc(C4CCN(C5CCOCC5)CC4)cc3cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)C1 |
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| InChI | InChI=1S/C38H45N5O3/c1-25(2)34-8-9-35(41-40-34)27-4-6-33(7-5-27)46-37-21-29-20-36(28-10-14-42(15-11-28)32-12-16-45-17-13-32)39-22-30(29)19-31(37)24-43-23-26(3)18-38(43)44/h4-9,19-22,25-26,28,32H,10-18,23-24H2,1-3H3 |
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| InChIKey | JPJGRHXXZURULD-UHFFFAOYSA-N |
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| XLogP | 7.33 |
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| TPSA | 80.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 619.81 |
| LogP ≤ 5 | 7.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one (CID 118455044) is 4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one is CC1CC(=O)N(Cc2cc3cnc(C4CCN(C5CCOCC5)CC4)cc3cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)C1.
What is the InChIKey of 4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one?
The InChIKey is JPJGRHXXZURULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O3/c1-25(2)34-8-9-35(41-40-34)27-4-6-33(7-5-27)46-37-21-29-20-36(28-10-14-42(15-11-28)32-12-16-45-17-13-32)39-22-30(29)19-31(37)24-43-23-26(3)18-38(43)44/h4-9,19-22,25-26,28,32H,10-18,23-24H2,1-3H3.
What are the key properties of 4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one?
4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one has a molecular weight of 619.81 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[3-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118455044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).