About [4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate
[4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate (PubChem CID 158946414) has the molecular formula C22H31N5O6
and a molecular weight of 461.52 g/mol. Its IUPAC name is [4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate.
Molecular Properties
| Compound Name | [4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate |
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| PubChem CID | 158946414 |
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| Molecular Formula | C22H31N5O6 |
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| Molecular Weight | 461.52 g/mol |
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| Exact Mass | 461.23 |
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| IUPAC Name | [4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate |
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| SMILES | COc1ccc(N2CCOC(COC(N)=O)C2)c2c1CC(NC(=O)N1CCC(C)(O)CC1)=N2 |
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| InChI | InChI=1S/C22H31N5O6/c1-22(30)5-7-26(8-6-22)21(29)25-18-11-15-17(31-2)4-3-16(19(15)24-18)27-9-10-32-14(12-27)13-33-20(23)28/h3-4,14,30H,5-13H2,1-2H3,(H2,23,28)(H,24,25,29) |
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| InChIKey | JKWLXYSPUAEGEI-UHFFFAOYSA-N |
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| XLogP | 1.14 |
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| TPSA | 138.95 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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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 | 461.52 |
| LogP ≤ 5 | 1.14 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate?
The IUPAC name of [4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate (CID 158946414) is [4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate.
What is the SMILES notation for [4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate?
The canonical SMILES for [4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate is COc1ccc(N2CCOC(COC(N)=O)C2)c2c1CC(NC(=O)N1CCC(C)(O)CC1)=N2.
What is the InChIKey of [4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate?
The InChIKey is JKWLXYSPUAEGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O6/c1-22(30)5-7-26(8-6-22)21(29)25-18-11-15-17(31-2)4-3-16(19(15)24-18)27-9-10-32-14(12-27)13-33-20(23)28/h3-4,14,30H,5-13H2,1-2H3,(H2,23,28)(H,24,25,29).
What are the key properties of [4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate?
[4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate has a molecular weight of 461.52 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]morpholin-2-yl]methyl carbamate is sourced from PubChem (CID 158946414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).