About (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one
(6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one (PubChem CID 20846112) has the molecular formula C34H41N3O6
and a molecular weight of 587.72 g/mol. Its IUPAC name is (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one.
Molecular Properties
| Compound Name | (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one |
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| PubChem CID | 20846112 |
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| Molecular Formula | C34H41N3O6 |
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| Molecular Weight | 587.72 g/mol |
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| Exact Mass | 587.30 |
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| IUPAC Name | (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one |
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| SMILES | COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2C=CC3=CC=CN(CCCO)C3=C2)cc1 |
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| InChI | InChI=1S/C34H41N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-4,7-16,21,29,31,35,38H,5-6,17-20,22-25H2,1H3/t29-,31?/m1/s1 |
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| InChIKey | VWWBEFZYEPEVOL-FDOABKJOSA-N |
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| XLogP | 3.96 |
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| TPSA | 92.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 587.72 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?
The IUPAC name of (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one (CID 20846112) is (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one.
What is the SMILES notation for (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?
The canonical SMILES for (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one is COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2C=CC3=CC=CN(CCCO)C3=C2)cc1.
What is the InChIKey of (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?
The InChIKey is VWWBEFZYEPEVOL-FDOABKJOSA-N. The full InChI is InChI=1S/C34H41N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-4,7-16,21,29,31,35,38H,5-6,17-20,22-25H2,1H3/t29-,31?/m1/s1.
What are the key properties of (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?
(6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one has a molecular weight of 587.72 g/mol, XLogP of 3.96, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one is sourced from PubChem (CID 20846112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).