About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol (PubChem CID 135197911) has the molecular formula C33H38N4O3
and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol.
Molecular Properties
| Compound Name | 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol |
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| PubChem CID | 135197911 |
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| Molecular Formula | C33H38N4O3 |
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| Molecular Weight | 538.69 g/mol |
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| Exact Mass | 538.29 |
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| IUPAC Name | 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol |
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| SMILES | OC(COc1ccc(-c2ccnn2Cc2ccc(C(O)N3CCCC3)cc2)cc1)CN1CCc2ccccc2C1 |
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| InChI | InChI=1S/C33H38N4O3/c38-30(23-35-20-16-26-5-1-2-6-29(26)22-35)24-40-31-13-11-27(12-14-31)32-15-17-34-37(32)21-25-7-9-28(10-8-25)33(39)36-18-3-4-19-36/h1-2,5-15,17,30,33,38-39H,3-4,16,18-24H2 |
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| InChIKey | HJPOQVSQPOCCLW-UHFFFAOYSA-N |
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| XLogP | 4.48 |
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| TPSA | 73.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.69 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol (CID 135197911) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol is OC(COc1ccc(-c2ccnn2Cc2ccc(C(O)N3CCCC3)cc2)cc1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol?
The InChIKey is HJPOQVSQPOCCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3/c38-30(23-35-20-16-26-5-1-2-6-29(26)22-35)24-40-31-13-11-27(12-14-31)32-15-17-34-37(32)21-25-7-9-28(10-8-25)33(39)36-18-3-4-19-36/h1-2,5-15,17,30,33,38-39H,3-4,16,18-24H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol has a molecular weight of 538.69 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 135197911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).