About (E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
(E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 129312316) has the molecular formula C32H33N3O2
and a molecular weight of 491.64 g/mol. Its IUPAC name is (E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid |
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| PubChem CID | 129312316 |
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| Molecular Formula | C32H33N3O2 |
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| Molecular Weight | 491.64 g/mol |
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| Exact Mass | 491.26 |
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| IUPAC Name | (E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid |
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| SMILES | CCCc1ccc(N2C(C)Cc3cc(-c4cnn(C)c4)ccc3C2c2ccc(/C=C/C(=O)O)cc2)cc1 |
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| InChI | InChI=1S/C32H33N3O2/c1-4-5-23-8-14-29(15-9-23)35-22(2)18-27-19-26(28-20-33-34(3)21-28)13-16-30(27)32(35)25-11-6-24(7-12-25)10-17-31(36)37/h6-17,19-22,32H,4-5,18H2,1-3H3,(H,36,37)/b17-10+ |
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| InChIKey | DNUYNTMBEORGDO-LICLKQGHSA-N |
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| XLogP | 6.68 |
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| TPSA | 58.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.64 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 129312316) is (E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is CCCc1ccc(N2C(C)Cc3cc(-c4cnn(C)c4)ccc3C2c2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is DNUYNTMBEORGDO-LICLKQGHSA-N. The full InChI is InChI=1S/C32H33N3O2/c1-4-5-23-8-14-29(15-9-23)35-22(2)18-27-19-26(28-20-33-34(3)21-28)13-16-30(27)32(35)25-11-6-24(7-12-25)10-17-31(36)37/h6-17,19-22,32H,4-5,18H2,1-3H3,(H,36,37)/b17-10+.
What are the key properties of (E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 491.64 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129312316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).