About (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 11213149) has the molecular formula C28H28N4O2
and a molecular weight of 452.56 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
Molecular Properties
| Compound Name | (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one |
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| PubChem CID | 11213149 |
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| Molecular Formula | C28H28N4O2 |
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| Molecular Weight | 452.56 g/mol |
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| Exact Mass | 452.22 |
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| IUPAC Name | (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one |
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| SMILES | Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1 |
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| InChI | InChI=1S/C28H28N4O2/c1-18-26(20-7-3-2-4-8-20)31-27(30-18)25-16-21-9-5-6-10-22(21)17-32(25)28(34)24(29)15-19-11-13-23(33)14-12-19/h2-14,24-25,33H,15-17,29H2,1H3,(H,30,31)/t24-,25-/m0/s1 |
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| InChIKey | PHZQHCMEUDDSTI-DQEYMECFSA-N |
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| XLogP | 4.29 |
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| TPSA | 95.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 452.56 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 11213149) is (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is PHZQHCMEUDDSTI-DQEYMECFSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-18-26(20-7-3-2-4-8-20)31-27(30-18)25-16-21-9-5-6-10-22(21)17-32(25)28(34)24(29)15-19-11-13-23(33)14-12-19/h2-14,24-25,33H,15-17,29H2,1H3,(H,30,31)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 452.56 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 11213149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).