About (3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
(3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 86279035) has the molecular formula C32H36N2O5
and a molecular weight of 528.65 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
Molecular Properties
| Compound Name | (3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid |
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| PubChem CID | 86279035 |
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| Molecular Formula | C32H36N2O5 |
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| Molecular Weight | 528.65 g/mol |
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| Exact Mass | 528.26 |
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| IUPAC Name | (3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid |
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| SMILES | CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ccc(OCOC)cc4)CC3)cc2)cc1 |
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| InChI | InChI=1S/C32H36N2O5/c1-3-4-28(21-32(35)36)27-9-13-30(14-10-27)38-23-26-7-5-25(6-8-26)22-33-17-19-34(20-18-33)29-11-15-31(16-12-29)39-24-37-2/h5-16,28H,17-24H2,1-2H3,(H,35,36)/t28-/m0/s1 |
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| InChIKey | GZBVSPJWMYNISU-NDEPHWFRSA-N |
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| XLogP | 5.15 |
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| TPSA | 71.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.65 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 86279035) is (3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ccc(OCOC)cc4)CC3)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is GZBVSPJWMYNISU-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-3-4-28(21-32(35)36)27-9-13-30(14-10-27)38-23-26-7-5-25(6-8-26)22-33-17-19-34(20-18-33)29-11-15-31(16-12-29)39-24-37-2/h5-16,28H,17-24H2,1-2H3,(H,35,36)/t28-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 528.65 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-[[4-[4-(methoxymethoxy)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 86279035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).