About [4-[[5-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
[4-[[5-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 90242099) has the molecular formula C33H36N4O3
and a molecular weight of 536.68 g/mol. Its IUPAC name is [4-[[5-[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-[[5-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone |
|---|
| PubChem CID | 90242099 |
|---|
| Molecular Formula | C33H36N4O3 |
|---|
| Molecular Weight | 536.68 g/mol |
|---|
| Exact Mass | 536.28 |
|---|
| IUPAC Name | [4-[[5-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone |
|---|
| SMILES | O=C(c1ccc(Cn2nccc2-c2ccc(OCC(O)CN3CCc4ccccc4C3)cc2)cc1)N1CCCC1 |
|---|
| InChI | InChI=1S/C33H36N4O3/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/h1-2,5-15,17,30,38H,3-4,16,18-24H2 |
|---|
| InChIKey | VLNLTELGECZHME-UHFFFAOYSA-N |
|---|
| XLogP | 4.63 |
|---|
| TPSA | 70.83 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 536.68 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [4-[[5-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [4-[[5-[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-[[5-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 90242099) is [4-[[5-[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-[[5-[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-[[5-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(Cn2nccc2-c2ccc(OCC(O)CN3CCc4ccccc4C3)cc2)cc1)N1CCCC1.
What is the InChIKey of [4-[[5-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is VLNLTELGECZHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/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/h1-2,5-15,17,30,38H,3-4,16,18-24H2.
What are the key properties of [4-[[5-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[5-[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-[[5-[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 90242099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).