About (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
(2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 59890847) has the molecular formula C28H36N4O
and a molecular weight of 444.62 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone |
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| PubChem CID | 59890847 |
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| Molecular Formula | C28H36N4O |
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| Molecular Weight | 444.62 g/mol |
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| Exact Mass | 444.29 |
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| IUPAC Name | (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone |
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| SMILES | [C-]#[N+]c1ccc([C@H](C)N2CCN(C3CCN(C(=O)c4c(C)cccc4C)CC3)C[C@@H]2C)cc1 |
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| InChI | InChI=1S/C28H36N4O/c1-20-7-6-8-21(2)27(20)28(33)30-15-13-26(14-16-30)31-17-18-32(22(3)19-31)23(4)24-9-11-25(29-5)12-10-24/h6-12,22-23,26H,13-19H2,1-4H3/t22-,23-/m0/s1 |
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| InChIKey | DDVIELXWBXVNMG-GOTSBHOMSA-N |
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| XLogP | 5.23 |
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| TPSA | 31.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 444.62 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone (CID 59890847) is (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone is [C-]#[N+]c1ccc([C@H](C)N2CCN(C3CCN(C(=O)c4c(C)cccc4C)CC3)C[C@@H]2C)cc1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is DDVIELXWBXVNMG-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H36N4O/c1-20-7-6-8-21(2)27(20)28(33)30-15-13-26(14-16-30)31-17-18-32(22(3)19-31)23(4)24-9-11-25(29-5)12-10-24/h6-12,22-23,26H,13-19H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 444.62 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59890847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).