About N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide
N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 163803251) has the molecular formula C38H50N4O3
and a molecular weight of 610.84 g/mol. Its IUPAC name is N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide |
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| PubChem CID | 163803251 |
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| Molecular Formula | C38H50N4O3 |
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| Molecular Weight | 610.84 g/mol |
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| Exact Mass | 610.39 |
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| IUPAC Name | N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide |
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| SMILES | COc1ccc(C23CCC(CN(C(=O)C4CCC(CC(C)=O)CC4)c4cncc(-c5cnn(C(C)C)c5)c4)(CC2)CC3)cc1C |
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| InChI | InChI=1S/C38H50N4O3/c1-26(2)42-24-32(22-40-42)31-20-34(23-39-21-31)41(36(44)30-8-6-29(7-9-30)19-28(4)43)25-37-12-15-38(16-13-37,17-14-37)33-10-11-35(45-5)27(3)18-33/h10-11,18,20-24,26,29-30H,6-9,12-17,19,25H2,1-5H3 |
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| InChIKey | YFZONMNNEHLPEZ-UHFFFAOYSA-N |
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| XLogP | 8.25 |
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| TPSA | 77.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.84 |
| LogP ≤ 5 | 8.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide (CID 163803251) is N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide is COc1ccc(C23CCC(CN(C(=O)C4CCC(CC(C)=O)CC4)c4cncc(-c5cnn(C(C)C)c5)c4)(CC2)CC3)cc1C.
What is the InChIKey of N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is YFZONMNNEHLPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O3/c1-26(2)42-24-32(22-40-42)31-20-34(23-39-21-31)41(36(44)30-8-6-29(7-9-30)19-28(4)43)25-37-12-15-38(16-13-37,17-14-37)33-10-11-35(45-5)27(3)18-33/h10-11,18,20-24,26,29-30H,6-9,12-17,19,25H2,1-5H3.
What are the key properties of N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide?
N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 610.84 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 163803251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).