About (4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol
(4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol (PubChem CID 137133589) has the molecular formula C33H33N3O4
and a molecular weight of 535.64 g/mol. Its IUPAC name is (4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol.
Molecular Properties
| Compound Name | (4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol |
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| PubChem CID | 137133589 |
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| Molecular Formula | C33H33N3O4 |
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| Molecular Weight | 535.64 g/mol |
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| Exact Mass | 535.25 |
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| IUPAC Name | (4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol |
|---|
| SMILES | COc1ccc([C@H](C)N2C[C@H]([C@H](C)O)CC2=O)cc1.Oc1cc(-c2ccc3ccccc3n2)cc2ncccc12 |
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| InChI | InChI=1S/C18H12N2O.C15H21NO3/c21-18-11-13(10-17-14(18)5-3-9-19-17)16-8-7-12-4-1-2-6-15(12)20-16;1-10(12-4-6-14(19-3)7-5-12)16-9-13(11(2)17)8-15(16)18/h1-11,21H;4-7,10-11,13,17H,8-9H2,1-3H3/t;10-,11-,13+/m.0/s1 |
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| InChIKey | XXHHOVQEMAREMB-UVLNFNOISA-N |
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| XLogP | 6.14 |
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| TPSA | 95.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 535.64 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol?
The IUPAC name of (4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol (CID 137133589) is (4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol.
What is the SMILES notation for (4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol?
The canonical SMILES for (4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol is COc1ccc([C@H](C)N2C[C@H]([C@H](C)O)CC2=O)cc1.Oc1cc(-c2ccc3ccccc3n2)cc2ncccc12.
What is the InChIKey of (4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol?
The InChIKey is XXHHOVQEMAREMB-UVLNFNOISA-N. The full InChI is InChI=1S/C18H12N2O.C15H21NO3/c21-18-11-13(10-17-14(18)5-3-9-19-17)16-8-7-12-4-1-2-6-15(12)20-16;1-10(12-4-6-14(19-3)7-5-12)16-9-13(11(2)17)8-15(16)18/h1-11,21H;4-7,10-11,13,17H,8-9H2,1-3H3/t;10-,11-,13+/m.0/s1.
What are the key properties of (4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol?
(4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol has a molecular weight of 535.64 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;7-quinolin-2-ylquinolin-5-ol is sourced from PubChem (CID 137133589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).