About 6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (PubChem CID 139370490) has the molecular formula C28H37N5O3
and a molecular weight of 491.64 g/mol. Its IUPAC name is 6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.
Molecular Properties
| Compound Name | 6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one |
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| PubChem CID | 139370490 |
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| Molecular Formula | C28H37N5O3 |
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| Molecular Weight | 491.64 g/mol |
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| Exact Mass | 491.29 |
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| IUPAC Name | 6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one |
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| SMILES | O=C(N1CC[C@@](O)(Cn2cnc(C3CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1 |
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| InChI | InChI=1S/C28H37N5O3/c34-25-16-23(21-8-9-21)30-20-32(25)19-28(36)12-14-31(18-27(28)10-4-5-11-27)26(35)33-15-13-29-17-24(33)22-6-2-1-3-7-22/h1-3,6-7,16,20-21,24,29,36H,4-5,8-15,17-19H2/t24-,28+/m0/s1 |
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| InChIKey | USYCSZOWOYNZTK-RBJSKKJNSA-N |
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| XLogP | 2.88 |
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| TPSA | 90.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 491.64 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (CID 139370490) is 6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(C3CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1.
What is the InChIKey of 6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The InChIKey is USYCSZOWOYNZTK-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H37N5O3/c34-25-16-23(21-8-9-21)30-20-32(25)19-28(36)12-14-31(18-27(28)10-4-5-11-27)26(35)33-15-13-29-17-24(33)22-6-2-1-3-7-22/h1-3,6-7,16,20-21,24,29,36H,4-5,8-15,17-19H2/t24-,28+/m0/s1.
What are the key properties of 6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one has a molecular weight of 491.64 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 139370490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).