About tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate
tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 66783656) has the molecular formula C30H40N4O6
and a molecular weight of 552.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate |
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| PubChem CID | 66783656 |
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| Molecular Formula | C30H40N4O6 |
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| Molecular Weight | 552.67 g/mol |
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| Exact Mass | 552.29 |
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| IUPAC Name | tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate |
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| SMILES | COc1ccc(N2CC3(CCN(c4ccc(OC5CCN(C(=O)OC(C)(C)C)CC5)cc4)CC3)OCC2=O)cn1 |
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| InChI | InChI=1S/C30H40N4O6/c1-29(2,3)40-28(36)33-15-11-25(12-16-33)39-24-8-5-22(6-9-24)32-17-13-30(14-18-32)21-34(27(35)20-38-30)23-7-10-26(37-4)31-19-23/h5-10,19,25H,11-18,20-21H2,1-4H3 |
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| InChIKey | RLJRDLWHWBTNPU-UHFFFAOYSA-N |
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| XLogP | 4.27 |
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| TPSA | 93.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.67 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Analyze tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate (CID 66783656) is tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate is COc1ccc(N2CC3(CCN(c4ccc(OC5CCN(C(=O)OC(C)(C)C)CC5)cc4)CC3)OCC2=O)cn1.
What is the InChIKey of tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate?
The InChIKey is RLJRDLWHWBTNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-29(2,3)40-28(36)33-15-11-25(12-16-33)39-24-8-5-22(6-9-24)32-17-13-30(14-18-32)21-34(27(35)20-38-30)23-7-10-26(37-4)31-19-23/h5-10,19,25H,11-18,20-21H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 552.67 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 66783656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).