About 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione
2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 46889772) has the molecular formula C34H33N3O5
and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione.
Molecular Properties
| Compound Name | 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione |
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| PubChem CID | 46889772 |
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| Molecular Formula | C34H33N3O5 |
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| Molecular Weight | 563.65 g/mol |
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| Exact Mass | 563.24 |
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| IUPAC Name | 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione |
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| SMILES | COc1cc2c3c(cccc3c1)C(=O)N(CC1CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC1)C2=O |
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| InChI | InChI=1S/C34H33N3O5/c1-41-24-16-22-6-4-8-26-31(22)27(17-24)34(40)37(33(26)39)18-21-12-14-36(15-13-21)19-23(38)20-42-30-11-5-10-29-32(30)25-7-2-3-9-28(25)35-29/h2-11,16-17,21,23,35,38H,12-15,18-20H2,1H3 |
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| InChIKey | SBAJMOUEQDPSIH-UHFFFAOYSA-N |
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| XLogP | 5.23 |
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| TPSA | 95.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.65 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione (CID 46889772) is 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione is COc1cc2c3c(cccc3c1)C(=O)N(CC1CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC1)C2=O.
What is the InChIKey of 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is SBAJMOUEQDPSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O5/c1-41-24-16-22-6-4-8-26-31(22)27(17-24)34(40)37(33(26)39)18-21-12-14-36(15-13-21)19-23(38)20-42-30-11-5-10-29-32(30)25-7-2-3-9-28(25)35-29/h2-11,16-17,21,23,35,38H,12-15,18-20H2,1H3.
What are the key properties of 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione?
2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 563.65 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-5-methoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 46889772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).