About tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 166112889) has the molecular formula C40H48N4O4
and a molecular weight of 648.85 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate |
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| PubChem CID | 166112889 |
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| Molecular Formula | C40H48N4O4 |
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| Molecular Weight | 648.85 g/mol |
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| Exact Mass | 648.37 |
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| IUPAC Name | tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3)CC2)CC1 |
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| InChI | InChI=1S/C40H48N4O4/c1-40(2,3)48-39(45)44-22-20-31(21-23-44)28-42-24-26-43(27-25-42)35-16-14-34(15-17-35)36-18-19-37(46-29-32-10-6-4-7-11-32)41-38(36)47-30-33-12-8-5-9-13-33/h4-19,31H,20-30H2,1-3H3 |
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| InChIKey | MZQGNRIKWCBRJZ-UHFFFAOYSA-N |
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| XLogP | 7.68 |
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| TPSA | 67.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 648.85 |
| LogP ≤ 5 | 7.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 166112889) is tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is MZQGNRIKWCBRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O4/c1-40(2,3)48-39(45)44-22-20-31(21-23-44)28-42-24-26-43(27-25-42)35-16-14-34(15-17-35)36-18-19-37(46-29-32-10-6-4-7-11-32)41-38(36)47-30-33-12-8-5-9-13-33/h4-19,31H,20-30H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 648.85 g/mol, XLogP of 7.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166112889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).