About prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate
prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate (PubChem CID 139917008) has the molecular formula C32H39N3O4
and a molecular weight of 529.68 g/mol. Its IUPAC name is prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate.
Molecular Properties
| Compound Name | prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate |
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| PubChem CID | 139917008 |
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| Molecular Formula | C32H39N3O4 |
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| Molecular Weight | 529.68 g/mol |
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| Exact Mass | 529.29 |
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| IUPAC Name | prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate |
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| SMILES | C=CCOC(=O)Nc1ccc2c(c1)C(C(=O)NC1CCN(C/C3=C/CCCCCC3)CC1)c1ccccc1O2 |
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| InChI | InChI=1S/C32H39N3O4/c1-2-20-38-32(37)34-25-14-15-29-27(21-25)30(26-12-8-9-13-28(26)39-29)31(36)33-24-16-18-35(19-17-24)22-23-10-6-4-3-5-7-11-23/h2,8-10,12-15,21,24,30H,1,3-7,11,16-20,22H2,(H,33,36)(H,34,37)/b23-10+ |
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| InChIKey | UBUZBLAYAGWHEX-AUEPDCJTSA-N |
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| XLogP | 6.52 |
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| TPSA | 79.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 529.68 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate (CID 139917008) is prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate is C=CCOC(=O)Nc1ccc2c(c1)C(C(=O)NC1CCN(C/C3=C/CCCCCC3)CC1)c1ccccc1O2.
What is the InChIKey of prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate?
The InChIKey is UBUZBLAYAGWHEX-AUEPDCJTSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-2-20-38-32(37)34-25-14-15-29-27(21-25)30(26-12-8-9-13-28(26)39-29)31(36)33-24-16-18-35(19-17-24)22-23-10-6-4-3-5-7-11-23/h2,8-10,12-15,21,24,30H,1,3-7,11,16-20,22H2,(H,33,36)(H,34,37)/b23-10+.
What are the key properties of prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate?
prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate has a molecular weight of 529.68 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate is sourced from PubChem (CID 139917008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).