About 1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione
1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione (PubChem CID 118499589) has the molecular formula C25H29N3O4
and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione.
Molecular Properties
| Compound Name | 1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione |
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| PubChem CID | 118499589 |
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| Molecular Formula | C25H29N3O4 |
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| Molecular Weight | 435.52 g/mol |
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| Exact Mass | 435.22 |
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| IUPAC Name | 1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione |
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| SMILES | O=C1c2ccccc2C(=O)c2c(NC[C@H]3CO3)ccc(NC[C@H](O)CN3CCCCC3)c21 |
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| InChI | InChI=1S/C25H29N3O4/c29-16(14-28-10-4-1-5-11-28)12-26-20-8-9-21(27-13-17-15-32-17)23-22(20)24(30)18-6-2-3-7-19(18)25(23)31/h2-3,6-9,16-17,26-27,29H,1,4-5,10-15H2/t16-,17-/m0/s1 |
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| InChIKey | PAVCXQYCVGRALP-IRXDYDNUSA-N |
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| XLogP | 2.53 |
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| TPSA | 94.20 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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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 | 435.52 |
| LogP ≤ 5 | 2.53 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione?
The IUPAC name of 1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione (CID 118499589) is 1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione.
What is the SMILES notation for 1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione?
The canonical SMILES for 1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NC[C@H]3CO3)ccc(NC[C@H](O)CN3CCCCC3)c21.
What is the InChIKey of 1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione?
The InChIKey is PAVCXQYCVGRALP-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-16(14-28-10-4-1-5-11-28)12-26-20-8-9-21(27-13-17-15-32-17)23-22(20)24(30)18-6-2-3-7-19(18)25(23)31/h2-3,6-9,16-17,26-27,29H,1,4-5,10-15H2/t16-,17-/m0/s1.
What are the key properties of 1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione?
1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione has a molecular weight of 435.52 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione is sourced from PubChem (CID 118499589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).