About tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate (PubChem CID 142313439) has the molecular formula C32H47N3O4
and a molecular weight of 537.75 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate.
Molecular Properties
| Compound Name | tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate |
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| PubChem CID | 142313439 |
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| Molecular Formula | C32H47N3O4 |
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| Molecular Weight | 537.75 g/mol |
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| Exact Mass | 537.36 |
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| IUPAC Name | tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate |
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| SMILES | CC(C)c1ccnc(N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)OC(C)(C)C)c4)CC3)C2)c1 |
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| InChI | InChI=1S/C32H47N3O4/c1-25(2)28-9-14-33-29(22-28)35-17-20-38-32(24-35)12-15-34(16-13-32)23-27-8-6-7-26(21-27)10-18-37-19-11-30(36)39-31(3,4)5/h6-9,14,21-22,25H,10-13,15-20,23-24H2,1-5H3 |
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| InChIKey | CLLMNRRIGVZEPY-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 64.13 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.75 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate (CID 142313439) is tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate is CC(C)c1ccnc(N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)OC(C)(C)C)c4)CC3)C2)c1.
What is the InChIKey of tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?
The InChIKey is CLLMNRRIGVZEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O4/c1-25(2)28-9-14-33-29(22-28)35-17-20-38-32(24-35)12-15-34(16-13-32)23-27-8-6-7-26(21-27)10-18-37-19-11-30(36)39-31(3,4)5/h6-9,14,21-22,25H,10-13,15-20,23-24H2,1-5H3.
What are the key properties of tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?
tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate has a molecular weight of 537.75 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 142313439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).