About [4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
[4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 90335155) has the molecular formula C33H36N4O3
and a molecular weight of 536.68 g/mol. Its IUPAC name is [4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone.
Molecular Properties
| Compound Name | [4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone |
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| PubChem CID | 90335155 |
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| Molecular Formula | C33H36N4O3 |
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| Molecular Weight | 536.68 g/mol |
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| Exact Mass | 536.28 |
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| IUPAC Name | [4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone |
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| SMILES | O=C(c1ccc(Cn2ccc(-c3ccc(OCC(O)CN4CCc5ccccc5C4)cc3)n2)cc1)N1CCCC1 |
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| InChI | InChI=1S/C33H36N4O3/c38-30(23-35-19-15-26-5-1-2-6-29(26)22-35)24-40-31-13-11-27(12-14-31)32-16-20-37(34-32)21-25-7-9-28(10-8-25)33(39)36-17-3-4-18-36/h1-2,5-14,16,20,30,38H,3-4,15,17-19,21-24H2 |
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| InChIKey | YPIIXZUJYKUDKY-UHFFFAOYSA-N |
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| XLogP | 4.63 |
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| TPSA | 70.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.68 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 90335155) is [4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(Cn2ccc(-c3ccc(OCC(O)CN4CCc5ccccc5C4)cc3)n2)cc1)N1CCCC1.
What is the InChIKey of [4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is YPIIXZUJYKUDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/c38-30(23-35-19-15-26-5-1-2-6-29(26)22-35)24-40-31-13-11-27(12-14-31)32-16-20-37(34-32)21-25-7-9-28(10-8-25)33(39)36-17-3-4-18-36/h1-2,5-14,16,20,30,38H,3-4,15,17-19,21-24H2.
What are the key properties of [4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 536.68 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 90335155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).