About 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate
1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 130446610) has the molecular formula C29H42N2O4
and a molecular weight of 482.67 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate |
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| PubChem CID | 130446610 |
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| Molecular Formula | C29H42N2O4 |
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| Molecular Weight | 482.67 g/mol |
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| Exact Mass | 482.31 |
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| IUPAC Name | 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate |
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| SMILES | CN(C/C=C/c1cccc(C2(C(=O)OC3CN4CCC3CC4)CCCCC2)c1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C29H42N2O4/c1-28(2,3)35-27(33)30(4)17-9-11-22-10-8-12-24(20-22)29(15-6-5-7-16-29)26(32)34-25-21-31-18-13-23(25)14-19-31/h8-12,20,23,25H,5-7,13-19,21H2,1-4H3/b11-9+ |
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| InChIKey | ZCFWUNUNYPNITD-PKNBQFBNSA-N |
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| XLogP | 5.41 |
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| TPSA | 59.08 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 482.67 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate (CID 130446610) is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate is CN(C/C=C/c1cccc(C2(C(=O)OC3CN4CCC3CC4)CCCCC2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate?
The InChIKey is ZCFWUNUNYPNITD-PKNBQFBNSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-28(2,3)35-27(33)30(4)17-9-11-22-10-8-12-24(20-22)29(15-6-5-7-16-29)26(32)34-25-21-31-18-13-23(25)14-19-31/h8-12,20,23,25H,5-7,13-19,21H2,1-4H3/b11-9+.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 482.67 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 130446610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).