About (E)-3-[4-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
(E)-3-[4-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 118184760) has the molecular formula C27H28N2O3
and a molecular weight of 428.53 g/mol. Its IUPAC name is (E)-3-[4-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid |
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| PubChem CID | 118184760 |
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| Molecular Formula | C27H28N2O3 |
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| Molecular Weight | 428.53 g/mol |
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| Exact Mass | 428.21 |
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| IUPAC Name | (E)-3-[4-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid |
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| SMILES | CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cn1 |
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| InChI | InChI=1S/C27H28N2O3/c1-18(2)25-12-9-22(17-28-25)29-15-14-20-16-23(30)10-11-24(20)27(29,3)21-7-4-19(5-8-21)6-13-26(31)32/h4-13,16-18,30H,14-15H2,1-3H3,(H,31,32)/b13-6+ |
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| InChIKey | XYYPAELCIOFYJI-AWNIVKPZSA-N |
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| XLogP | 5.33 |
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| TPSA | 73.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 428.53 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 118184760) is (E)-3-[4-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cn1.
What is the InChIKey of (E)-3-[4-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is XYYPAELCIOFYJI-AWNIVKPZSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-18(2)25-12-9-22(17-28-25)29-15-14-20-16-23(30)10-11-24(20)27(29,3)21-7-4-19(5-8-21)6-13-26(31)32/h4-13,16-18,30H,14-15H2,1-3H3,(H,31,32)/b13-6+.
What are the key properties of (E)-3-[4-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 428.53 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-hydroxy-1-methyl-2-(6-propan-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118184760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).