About (2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one
(2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 11375776) has the molecular formula C27H25BrN4O2
and a molecular weight of 517.43 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one.
Molecular Properties
| Compound Name | (2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one |
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| PubChem CID | 11375776 |
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| Molecular Formula | C27H25BrN4O2 |
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| Molecular Weight | 517.43 g/mol |
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| Exact Mass | 516.12 |
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| IUPAC Name | (2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one |
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| SMILES | N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c(Br)[nH]1 |
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| InChI | InChI=1S/C27H25BrN4O2/c28-25-24(18-6-2-1-3-7-18)30-26(31-25)23-15-19-8-4-5-9-20(19)16-32(23)27(34)22(29)14-17-10-12-21(33)13-11-17/h1-13,22-23,33H,14-16,29H2,(H,30,31)/t22-,23-/m0/s1 |
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| InChIKey | ZOOZSJDDSQWMQP-GOTSBHOMSA-N |
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| XLogP | 4.74 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.43 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze (2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one (CID 11375776) is (2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one is N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c(Br)[nH]1.
What is the InChIKey of (2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is ZOOZSJDDSQWMQP-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H25BrN4O2/c28-25-24(18-6-2-1-3-7-18)30-26(31-25)23-15-19-8-4-5-9-20(19)16-32(23)27(34)22(29)14-17-10-12-21(33)13-11-17/h1-13,22-23,33H,14-16,29H2,(H,30,31)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one?
(2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 517.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3S)-3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 11375776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).