About 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one
8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one (PubChem CID 155740257) has the molecular formula C31H51N5O
and a molecular weight of 509.78 g/mol. Its IUPAC name is 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one.
Molecular Properties
| Compound Name | 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one |
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| PubChem CID | 155740257 |
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| Molecular Formula | C31H51N5O |
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| Molecular Weight | 509.78 g/mol |
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| Exact Mass | 509.41 |
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| IUPAC Name | 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one |
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| SMILES | CC(C)C(=O)C1CC2(CCC2)C1.CCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1 |
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| InChI | InChI=1S/C20H33N5.C11H18O/c1-4-23-9-7-16(8-10-23)17-11-21-20(22-12-17)25-18-5-6-19(25)14-24(13-18)15(2)3;1-8(2)10(12)9-6-11(7-9)4-3-5-11/h11-12,15-16,18-19H,4-10,13-14H2,1-3H3;8-9H,3-7H2,1-2H3 |
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| InChIKey | LZPFBJAGYNGDMK-UHFFFAOYSA-N |
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| XLogP | 5.53 |
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| TPSA | 52.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.78 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one?
The IUPAC name of 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one (CID 155740257) is 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one.
What is the SMILES notation for 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one?
The canonical SMILES for 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one is CC(C)C(=O)C1CC2(CCC2)C1.CCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.
What is the InChIKey of 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one?
The InChIKey is LZPFBJAGYNGDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5.C11H18O/c1-4-23-9-7-16(8-10-23)17-11-21-20(22-12-17)25-18-5-6-19(25)14-24(13-18)15(2)3;1-8(2)10(12)9-6-11(7-9)4-3-5-11/h11-12,15-16,18-19H,4-10,13-14H2,1-3H3;8-9H,3-7H2,1-2H3.
What are the key properties of 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one?
8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one has a molecular weight of 509.78 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one is sourced from PubChem (CID 155740257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).