About 3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one
3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one (PubChem CID 146627488) has the molecular formula C29H35N5O3S
and a molecular weight of 533.70 g/mol. Its IUPAC name is 3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one.
Molecular Properties
| Compound Name | 3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one |
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| PubChem CID | 146627488 |
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| Molecular Formula | C29H35N5O3S |
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| Molecular Weight | 533.70 g/mol |
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| Exact Mass | 533.25 |
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| IUPAC Name | 3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one |
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| SMILES | O=C(N1CCC(O)(Cn2cnc(-c3cccs3)cc2=O)C2(CCCC2)C1)N1CCNCC1c1ccccc1 |
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| InChI | InChI=1S/C29H35N5O3S/c35-26-17-23(25-9-6-16-38-25)31-21-33(26)20-29(37)12-14-32(19-28(29)10-4-5-11-28)27(36)34-15-13-30-18-24(34)22-7-2-1-3-8-22/h1-3,6-9,16-17,21,24,30,37H,4-5,10-15,18-20H2 |
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| InChIKey | BTJVDDOXPAEGDX-UHFFFAOYSA-N |
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| XLogP | 3.74 |
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| TPSA | 90.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.70 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one (CID 146627488) is 3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one is O=C(N1CCC(O)(Cn2cnc(-c3cccs3)cc2=O)C2(CCCC2)C1)N1CCNCC1c1ccccc1.
What is the InChIKey of 3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one?
The InChIKey is BTJVDDOXPAEGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c35-26-17-23(25-9-6-16-38-25)31-21-33(26)20-29(37)12-14-32(19-28(29)10-4-5-11-28)27(36)34-15-13-30-18-24(34)22-7-2-1-3-8-22/h1-3,6-9,16-17,21,24,30,37H,4-5,10-15,18-20H2.
What are the key properties of 3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one?
3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one has a molecular weight of 533.70 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one is sourced from PubChem (CID 146627488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).