About tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 169022688) has the molecular formula C34H45ClN4O3
and a molecular weight of 593.21 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate |
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| PubChem CID | 169022688 |
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| Molecular Formula | C34H45ClN4O3 |
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| Molecular Weight | 593.21 g/mol |
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| Exact Mass | 592.32 |
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| IUPAC Name | tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate |
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| SMILES | [C-]#[N+]c1ccc(N2CCC(Oc3ccc(C4CCN(CC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3)CC2)cc1Cl |
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| InChI | InChI=1S/C34H45ClN4O3/c1-34(2,3)42-33(40)39-19-11-25(12-20-39)24-37-17-13-27(14-18-37)26-5-8-29(9-6-26)41-30-15-21-38(22-16-30)28-7-10-32(36-4)31(35)23-28/h5-10,23,25,27,30H,11-22,24H2,1-3H3 |
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| InChIKey | DTQQXYVRMDOVPH-UHFFFAOYSA-N |
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| XLogP | 7.77 |
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| TPSA | 49.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 593.21 |
| LogP ≤ 5 | 7.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 169022688) is tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is [C-]#[N+]c1ccc(N2CCC(Oc3ccc(C4CCN(CC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3)CC2)cc1Cl.
What is the InChIKey of tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is DTQQXYVRMDOVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN4O3/c1-34(2,3)42-33(40)39-19-11-25(12-20-39)24-37-17-13-27(14-18-37)26-5-8-29(9-6-26)41-30-15-21-38(22-16-30)28-7-10-32(36-4)31(35)23-28/h5-10,23,25,27,30H,11-22,24H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 593.21 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169022688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).