About (2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol (PubChem CID 59508782) has the molecular formula C28H30ClN3O3
and a molecular weight of 492.02 g/mol. Its IUPAC name is (2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol.
Molecular Properties
| Compound Name | (2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol |
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| PubChem CID | 59508782 |
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| Molecular Formula | C28H30ClN3O3 |
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| Molecular Weight | 492.02 g/mol |
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| Exact Mass | 491.20 |
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| IUPAC Name | (2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol |
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| SMILES | [C-]#[N+]c1ccc([C@](C)(O)CN2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccccc3)C2)cc1 |
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| InChI | InChI=1S/C28H30ClN3O3/c1-28(34,22-8-10-23(30-2)11-9-22)20-31-14-15-32(27(19-31)21-6-4-3-5-7-21)26-13-12-24(18-25(26)29)35-17-16-33/h3-13,18,27,33-34H,14-17,19-20H2,1H3/t27-,28+/m0/s1 |
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| InChIKey | IEBGIZZHPHGINQ-WUFINQPMSA-N |
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| XLogP | 5.03 |
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| TPSA | 60.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.02 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol?
The IUPAC name of (2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol (CID 59508782) is (2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol?
The canonical SMILES for (2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol is [C-]#[N+]c1ccc([C@](C)(O)CN2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of (2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol?
The InChIKey is IEBGIZZHPHGINQ-WUFINQPMSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-28(34,22-8-10-23(30-2)11-9-22)20-31-14-15-32(27(19-31)21-6-4-3-5-7-21)26-13-12-24(18-25(26)29)35-17-16-33/h3-13,18,27,33-34H,14-17,19-20H2,1H3/t27-,28+/m0/s1.
What are the key properties of (2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol?
(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol has a molecular weight of 492.02 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol is sourced from PubChem (CID 59508782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).